# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_C60H46Br2N6O4
_database_code_depnum_ccdc_archive 'CCDC 2225597'
loop_
_audit_author_name
_audit_author_address
'YingFeng Han'
;Northwest univeristy
China
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;
_audit_creation_date             2020-11-04
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.01 svn.r3582 for OlexSys, GUI svn.r5718)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H44 N6 O4, 2(C3 H7 N O), 2(Br)'
_chemical_formula_sum            'C66 H58 Br2 N8 O6'
_chemical_formula_weight         1219.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1932(12)
_cell_length_b                   13.1900(9)
_cell_length_c                   16.8635(14)
_cell_angle_alpha                90
_cell_angle_beta                 113.991(3)
_cell_angle_gamma                90
_cell_volume                     2884.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8323
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1470 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.8709.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27449
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.333
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3825
_reflns_number_total             5216
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'C H O N Ag B F'
_computing_data_collection       ?
_computing_data_reduction        'C H O N Ag B F'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.764
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5216
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0868
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1723P)²+3.6893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2446
_refine_ls_wR_factor_ref         0.2667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C32, N4, C31, C33, O3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(O3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32)
4.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5813(3) 0.6696(2) 0.3264(2) 0.0384(8) Uani 1 1 d . . . . .
O2 O 0.5547(3) 0.8075(2) 0.5638(2) 0.0393(9) Uani 1 1 d . . . . .
N1 N 0.5697(3) 0.7380(3) 0.4459(3) 0.0286(9) Uani 1 1 d . . . . .
N2 N 0.0841(3) 0.6989(3) 0.4906(3) 0.0366(10) Uani 1 1 d . . . . .
N3 N 0.0786(3) 0.7903(3) 0.3827(3) 0.0382(10) Uani 1 1 d . . . . .
C1 C 0.5217(4) 0.9095(3) 0.3859(3) 0.0288(10) Uani 1 1 d . . . . .
C2 C 0.5364(4) 0.5563(3) 0.4157(3) 0.0280(10) Uani 1 1 d . . . . .
C3 C 0.4097(4) 0.8882(3) 0.3615(3) 0.0300(10) Uani 1 1 d . . . . .
C4 C 0.3608(4) 0.8058(4) 0.3113(3) 0.0342(11) Uani 1 1 d . . . . .
H4 H 0.398124 0.762362 0.289460 0.041 Uiso 1 1 calc R . . . .
C5 C 0.4666(4) 0.5274(3) 0.6343(3) 0.0318(11) Uani 1 1 d . . . . .
H5 H 0.450823 0.520760 0.683619 0.038 Uiso 1 1 calc R . . . .
C6 C 0.5475(4) 0.7332(3) 0.5195(3) 0.0299(10) Uani 1 1 d . . . . .
C7 C 0.5160(4) 0.6326(3) 0.5409(3) 0.0269(10) Uani 1 1 d . . . . .
C8 C 0.5980(4) 0.8375(3) 0.4248(3) 0.0301(10) Uani 1 1 d . . . . .
C9 C 0.5643(4) 0.6569(3) 0.3905(3) 0.0304(10) Uani 1 1 d . . . . .
C10 C 0.5137(3) 0.5480(3) 0.4886(3) 0.0245(9) Uani 1 1 d . . . . .
C11 C 0.6569(4) 1.0301(4) 0.3975(3) 0.0341(11) Uani 1 1 d . . . . .
C12 C 0.2019(4) 0.8488(4) 0.3230(3) 0.0330(11) Uani 1 1 d . . . . .
C13 C 0.7008(4) 0.8594(4) 0.4483(3) 0.0358(11) Uani 1 1 d . . . . .
H13 H 0.751536 0.808553 0.474191 0.043 Uiso 1 1 calc R . . . .
C14 C 0.5538(4) 1.0067(3) 0.3734(3) 0.0326(11) Uani 1 1 d . . . . .
H14 H 0.503410 1.057805 0.347737 0.039 Uiso 1 1 calc R . . . .
C15 C 0.3518(4) 0.9534(3) 0.3908(3) 0.0329(11) Uani 1 1 d . . . . .
H15 H 0.383885 1.011163 0.424790 0.039 Uiso 1 1 calc R . . . .
C16 C 0.7303(4) 0.9553(4) 0.4342(4) 0.0382(12) Uani 1 1 d . . . . .
H16 H 0.801104 0.969898 0.449698 0.046 Uiso 1 1 calc R . . . .
C17 C 0.2494(4) 0.9342(4) 0.3707(3) 0.0334(11) Uani 1 1 d . . . . .
H17 H 0.210854 0.979675 0.389564 0.040 Uiso 1 1 calc R . . . .
C18 C 0.4932(4) 0.6228(3) 0.6117(3) 0.0307(10) Uani 1 1 d . . . . .
H18 H 0.495262 0.680539 0.646043 0.037 Uiso 1 1 calc R . . . .
C19 C 0.2573(4) 0.7852(4) 0.2919(3) 0.0364(11) Uani 1 1 d . . . . .
H19 H 0.224859 0.727835 0.257588 0.044 Uiso 1 1 calc R . . . .
N4 N 0.2327(4) 0.3777(5) 0.3165(4) 0.0593(13) Uani 1 1 d . U . . .
C20 C 0.1083(4) 0.7007(4) 0.4220(4) 0.0374(11) Uani 1 1 d . . . . .
H20 H 0.140781 0.647736 0.404188 0.045 Uiso 1 1 calc R . . . .
C21 C 0.1010(4) 0.6155(4) 0.5497(3) 0.0369(11) Uani 1 1 d . . . . .
C22 C 0.0377(4) 0.7891(4) 0.4941(4) 0.0441(13) Uani 1 1 d . . . . .
H22 H 0.012350 0.807640 0.536318 0.053 Uiso 1 1 calc R . . . .
C23 C 0.6890(5) 1.1371(4) 0.3863(4) 0.0507(15) Uani 1 1 d . . . . .
H23A H 0.635318 1.168124 0.335033 0.076 Uiso 1 1 calc GR . . . .
H23B H 0.753906 1.134773 0.378813 0.076 Uiso 1 1 calc GR . . . .
H23C H 0.698516 1.177337 0.437854 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.0897(4) 0.8254(4) 0.3034(3) 0.0372(11) Uani 1 1 d . . . . .
H24A H 0.047466 0.886980 0.280794 0.045 Uiso 1 1 calc R . . . .
H24B H 0.064246 0.772180 0.258218 0.045 Uiso 1 1 calc R . . . .
C25 C 0.0344(5) 0.8460(4) 0.4280(4) 0.0458(13) Uani 1 1 d . . . . .
H25 H 0.006835 0.912547 0.414431 0.055 Uiso 1 1 calc R . . . .
C26 C 0.0251(5) 0.5949(4) 0.5798(4) 0.0453(14) Uani 1 1 d . . . . .
H26 H -0.035659 0.635031 0.561370 0.054 Uiso 1 1 calc R . . . .
C27 C 0.1894(5) 0.5588(5) 0.5756(4) 0.0466(13) Uani 1 1 d . . . . .
H27 H 0.240360 0.573749 0.554338 0.056 Uiso 1 1 calc R . . . .
C28 C 0.1271(5) 0.4580(5) 0.6635(4) 0.0529(15) Uani 1 1 d . . . . .
H28 H 0.136366 0.403338 0.702567 0.063 Uiso 1 1 calc R . . . .
C29 C 0.2036(5) 0.4794(5) 0.6334(4) 0.0549(15) Uani 1 1 d . . . . .
H29 H 0.264788 0.439857 0.652345 0.066 Uiso 1 1 calc R . . . .
C30 C 0.0391(5) 0.5154(4) 0.6369(4) 0.0472(14) Uani 1 1 d . . . . .
H30 H -0.012243 0.500480 0.657757 0.057 Uiso 1 1 calc R . . . .
O3 O 0.2332(5) 0.5100(6) 0.4037(4) 0.110(2) Uani 1 1 d . U . . .
C31 C 0.2490(8) 0.3374(9) 0.2432(6) 0.094(3) Uani 1 1 d . U . . .
H31A H 0.182332 0.329159 0.193795 0.141 Uiso 1 1 calc GR . . . .
H31B H 0.283485 0.271497 0.258774 0.141 Uiso 1 1 calc GR . . . .
H31C H 0.292121 0.384362 0.227545 0.141 Uiso 1 1 calc GR . . . .
C32 C 0.2465(6) 0.4752(7) 0.3406(6) 0.079(2) Uani 1 1 d . U . . .
H32 H 0.267733 0.520623 0.307282 0.095 Uiso 1 1 calc R . . . .
C33 C 0.1957(6) 0.3095(9) 0.3636(7) 0.099(3) Uani 1 1 d . U . . .
H33A H 0.123111 0.293465 0.328556 0.149 Uiso 1 1 calc GR . . . .
H33B H 0.202213 0.341456 0.418053 0.149 Uiso 1 1 calc GR . . . .
H33C H 0.236499 0.246976 0.376403 0.149 Uiso 1 1 calc GR . . . .
Br1 Br 0.01483(7) 0.59119(5) 0.17650(5) 0.0710(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.211(6) . ?
O2 C6 1.212(6) . ?
N1 C6 1.401(6) . ?
N1 C8 1.459(5) . ?
N1 C9 1.401(6) . ?
N2 C20 1.335(7) . ?
N2 C21 1.438(7) . ?
N2 C22 1.373(7) . ?
N3 C20 1.336(7) . ?
N3 C24 1.483(7) . ?
N3 C25 1.381(7) . ?
C1 C3 1.497(7) . ?
C1 C8 1.389(7) . ?
C1 C14 1.405(6) . ?
C2 C5 1.379(6) 3_666 ?
C2 C9 1.495(6) . ?
C2 C10 1.396(7) . ?
C3 C4 1.379(7) . ?
C3 C15 1.411(7) . ?
C4 H4 0.9500 . ?
C4 C19 1.395(7) . ?
C5 H5 0.9500 . ?
C5 C18 1.410(6) . ?
C6 C7 1.490(6) . ?
C7 C10 1.416(6) . ?
C7 C18 1.364(7) . ?
C8 C13 1.378(7) . ?
C10 C10 1.422(8) 3_666 ?
C11 C14 1.384(8) . ?
C11 C16 1.385(8) . ?
C11 C23 1.518(7) . ?
C12 C17 1.389(7) . ?
C12 C19 1.391(7) . ?
C12 C24 1.520(7) . ?
C13 H13 0.9500 . ?
C13 C16 1.382(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C17 1.375(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
N4 C31 1.447(10) . ?
N4 C32 1.339(11) . ?
N4 C33 1.433(10) . ?
C20 H20 0.9500 . ?
C21 C26 1.392(8) . ?
C21 C27 1.370(8) . ?
C22 H22 0.9500 . ?
C22 C25 1.329(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C30 1.382(9) . ?
C27 H27 0.9500 . ?
C27 C29 1.387(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.401(9) . ?
C28 C30 1.370(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
O3 C32 1.242(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N1 C8 116.1(4) . . ?
C6 N1 C9 125.8(4) . . ?
C9 N1 C8 118.1(4) . . ?
C20 N2 C21 125.8(4) . . ?
C20 N2 C22 108.6(5) . . ?
C22 N2 C21 125.6(4) . . ?
C20 N3 C24 126.5(4) . . ?
C20 N3 C25 108.7(5) . . ?
C25 N3 C24 124.9(5) . . ?
C8 C1 C3 122.6(4) . . ?
C8 C1 C14 117.1(4) . . ?
C14 C1 C3 120.2(4) . . ?
C5 C2 C9 118.8(4) 3_666 . ?
C5 C2 C10 120.9(4) 3_666 . ?
C10 C2 C9 120.2(4) . . ?
C4 C3 C1 122.0(4) . . ?
C4 C3 C15 118.4(5) . . ?
C15 C3 C1 119.6(4) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C19 121.1(5) . . ?
C19 C4 H4 119.4 . . ?
C2 C5 H5 120.2 3_666 . ?
C2 C5 C18 119.7(4) 3_666 . ?
C18 C5 H5 120.2 . . ?
O2 C6 N1 121.2(4) . . ?
O2 C6 C7 121.9(4) . . ?
N1 C6 C7 116.9(4) . . ?
C10 C7 C6 118.9(4) . . ?
C18 C7 C6 119.9(4) . . ?
C18 C7 C10 121.2(4) . . ?
C1 C8 N1 119.4(4) . . ?
C13 C8 N1 118.9(4) . . ?
C13 C8 C1 121.6(4) . . ?
O1 C9 N1 120.8(4) . . ?
O1 C9 C2 123.3(4) . . ?
N1 C9 C2 115.9(4) . . ?
C2 C10 C7 122.1(4) . . ?
C2 C10 C10 119.7(5) . 3_666 ?
C7 C10 C10 118.2(5) . 3_666 ?
C14 C11 C16 119.0(4) . . ?
C14 C11 C23 120.4(5) . . ?
C16 C11 C23 120.5(5) . . ?
C17 C12 C19 119.4(5) . . ?
C17 C12 C24 120.7(5) . . ?
C19 C12 C24 119.9(4) . . ?
C8 C13 H13 120.0 . . ?
C8 C13 C16 120.1(5) . . ?
C16 C13 H13 120.0 . . ?
C1 C14 H14 119.1 . . ?
C11 C14 C1 121.9(5) . . ?
C11 C14 H14 119.1 . . ?
C3 C15 H15 119.7 . . ?
C17 C15 C3 120.6(4) . . ?
C17 C15 H15 119.7 . . ?
C11 C16 H16 119.9 . . ?
C13 C16 C11 120.2(5) . . ?
C13 C16 H16 119.9 . . ?
C12 C17 H17 119.7 . . ?
C15 C17 C12 120.6(5) . . ?
C15 C17 H17 119.7 . . ?
C5 C18 H18 119.8 . . ?
C7 C18 C5 120.4(4) . . ?
C7 C18 H18 119.8 . . ?
C4 C19 H19 120.1 . . ?
C12 C19 C4 119.8(4) . . ?
C12 C19 H19 120.1 . . ?
C32 N4 C31 123.8(8) . . ?
C32 N4 C33 118.4(8) . . ?
C33 N4 C31 117.7(8) . . ?
N2 C20 N3 107.7(5) . . ?
N2 C20 H20 126.1 . . ?
N3 C20 H20 126.1 . . ?
C26 C21 N2 117.8(5) . . ?
C27 C21 N2 120.8(5) . . ?
C27 C21 C26 121.4(5) . . ?
N2 C22 H22 126.1 . . ?
C25 C22 N2 107.9(5) . . ?
C25 C22 H22 126.1 . . ?
C11 C23 H23A 109.5 . . ?
C11 C23 H23B 109.5 . . ?
C11 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C12 110.7(4) . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
C12 C24 H24A 109.5 . . ?
C12 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
N3 C25 H25 126.4 . . ?
C22 C25 N3 107.1(5) . . ?
C22 C25 H25 126.4 . . ?
C21 C26 H26 120.4 . . ?
C30 C26 C21 119.2(6) . . ?
C30 C26 H26 120.4 . . ?
C21 C27 H27 120.4 . . ?
C21 C27 C29 119.3(6) . . ?
C29 C27 H27 120.4 . . ?
C29 C28 H28 119.7 . . ?
C30 C28 H28 119.7 . . ?
C30 C28 C29 120.5(6) . . ?
C27 C29 C28 119.5(6) . . ?
C27 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C26 C30 H30 120.0 . . ?
C28 C30 C26 120.0(5) . . ?
C28 C30 H30 120.0 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32 118.0 . . ?
O3 C32 N4 124.0(9) . . ?
O3 C32 H32 118.0 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C60H44AuBr2CuN6O4
_database_code_depnum_ccdc_archive 'CCDC 2225602'
loop_
_audit_author_name
_audit_author_address
'YingFeng Han'
;Northwest univeristy
China
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;
_audit_creation_date             2020-12-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H44 Au Br2 Cu N6 O4'
_chemical_formula_sum            'C60 H44 Au Br2 Cu N6 O4'
_chemical_formula_weight         1333.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   15.6670(14)
_cell_length_b                   12.7990(11)
_cell_length_c                   15.7277(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.677(3)
_cell_angle_gamma                90
_cell_volume                     3088.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    179.99
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.483
_shelx_estimated_absorpt_T_min   0.456
_exptl_absorpt_coefficient_mu    4.057
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1438 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.7720.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27269
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.406
_diffrn_reflns_theta_min         2.599
_diffrn_ambient_temperature      179.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4646
_reflns_number_total             5678
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         3.558
_refine_diff_density_min         -2.339
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     213
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0826
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+70.6084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2017
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C00V, C012, C00Y, C00U, C010, C00W, C013
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C00W) \\sim Ueq, Uanis(C00V) \\sim Ueq, Uanis(C012) \\sim Ueq,
Uanis(C00Y) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C010) \\sim Ueq,
Uanis(C013) \\sim Ueq, Uanis(C00G) \\sim Ueq, Uanis(C00M) \\sim Ueq,
Uanis(C00Q) \\sim Ueq, Uanis(C00F) \\sim Ueq, Uanis(O008) \\sim Ueq,
Uanis(N009) \\sim Ueq, Uanis(C00O) \\sim Ueq, Uanis(C00K) \\sim Ueq,
Uanis(C00S) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(O006) \\sim Ueq,
Uanis(C00X) \\sim Ueq, Uanis(C00I) \\sim Ueq, Uanis(C00P) \\sim Ueq,
Uanis(C00Z) \\sim Ueq, Uanis(C00A) \\sim Ueq, Uanis(C00E) \\sim Ueq,
Uanis(C00C) \\sim Ueq, Uanis(C00L) \\sim Ueq, Uanis(C007) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00J) \\sim Ueq, Uanis(C00D) \\sim Ueq, Uanis(C00R) \\sim Ueq,
Uanis(C00H) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00V) \\sim Ueq, Uanis(C00W) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(Cu1) \\sim Ueq, Uanis(Br2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00A(H00C,H00D)
4.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00P(H00P), C00Z(H00Z), C00X(H00X), C00N(H00N), C00H(H00H),
 C00O(H00O), C00Q(H00Q), C00M(H00M), C00L(H00L), C00F(H00F), C00S(H00S),
 C010(H010), C00V(H00V), C012(H012)
4.c Fitted pentagon refined as free rotating group:
 C007(N004,C00E,C00A,N005)
4.d Fitted hexagon refined as free rotating group:
 N009(C00R,C00J,C00D,C00K,C00T), C00B(C00I,C00P,C00Z,C00X,C00N), C00Q(C00G,
 C00M,C00L,C00C,C00F), C00U(C010,C00W,C00V,C012,C00Y)
4.e Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au01 Au 0.500000 0.10469(5) 0.250000 0.0444(2) Uani 1 2 d S T P . .
O006 O 0.6416(7) 0.5786(8) 0.5043(6) 0.068(3) Uani 1 1 d . U . . .
C007 C 0.4846(5) 0.1153(7) 0.3736(3) 0.045(3) Uani 1 1 d G U . . .
N004 N 0.4063(4) 0.1438(6) 0.4001(4) 0.049(3) Uani 1 1 d G . . . .
C00E C 0.4259(5) 0.1589(7) 0.4914(4) 0.056(3) Uani 1 1 d G U . . .
H00A H 0.411562 0.231345 0.505618 0.067 Uiso 1 1 calc R U . . .
H00B H 0.391251 0.110296 0.519778 0.067 Uiso 1 1 calc R U . . .
C00A C 0.5163(5) 0.1398(8) 0.5214(3) 0.055(3) Uani 1 1 d G U . . .
H00C H 0.524934 0.082012 0.564068 0.067 Uiso 1 1 calc R U . . .
H00D H 0.545244 0.203062 0.549908 0.067 Uiso 1 1 calc R U . . .
N005 N 0.5526(4) 0.1128(7) 0.4485(5) 0.052(3) Uani 1 1 d G . . . .
O008 O 0.7700(7) 0.5713(9) 0.2715(6) 0.072(3) Uani 1 1 d . U . . .
N009 N 0.7047(4) 0.5746(7) 0.3868(4) 0.055(3) Uani 1 1 d G U . . .
C00R C 0.6975(4) 0.5732(7) 0.2973(5) 0.065(4) Uani 1 1 d G U . . .
C00J C 0.6158(5) 0.5723(7) 0.2428(3) 0.048(3) Uani 1 1 d G U . . .
C00D C 0.5411(4) 0.5729(7) 0.2778(4) 0.051(3) Uani 1 1 d G U . . .
C00K C 0.5482(4) 0.5744(7) 0.3673(5) 0.048(3) Uani 1 1 d G U . . .
C00T C 0.6300(5) 0.5752(7) 0.4218(3) 0.054(3) Uani 1 1 d G U . . .
C00B C 0.3263(5) 0.1524(7) 0.3495(5) 0.048(3) Uani 1 1 d G . . . .
C00I C 0.2789(6) 0.2439(6) 0.3515(6) 0.061(4) Uani 1 1 d G U . . .
H00I H 0.304170 0.301158 0.386032 0.073 Uiso 1 1 calc R U . . .
C00P C 0.1945(6) 0.2515(7) 0.3030(7) 0.073(4) Uani 1 1 d G U . . .
H00P H 0.162074 0.313989 0.304355 0.088 Uiso 1 1 calc R U . . .
C00Z C 0.1575(5) 0.1676(9) 0.2525(6) 0.072(4) Uani 1 1 d G U . . .
H00Z H 0.099775 0.172857 0.219327 0.087 Uiso 1 1 calc R U . . .
C00X C 0.2049(6) 0.0762(7) 0.2505(6) 0.077(5) Uani 1 1 d G U . . .
H00X H 0.179570 0.018893 0.215975 0.093 Uiso 1 1 calc R U . . .
C00N C 0.2893(6) 0.0686(6) 0.2990(6) 0.064(4) Uani 1 1 d G . . . .
H00N H 0.321666 0.006060 0.297652 0.077 Uiso 1 1 calc R U . . .
C00H C 0.6402(8) 0.0933(11) 0.4501(8) 0.051(3) Uani 1 1 d . U . . .
H00H H 0.664365 0.026212 0.444372 0.062 Uiso 1 1 calc R U . . .
C00O C 0.6106(9) 0.5730(11) 0.1545(9) 0.057(3) Uani 1 1 d . U . . .
H00O H 0.662126 0.571541 0.131476 0.068 Uiso 1 1 calc R U . . .
C00Q C 0.7444(6) 0.3457(6) 0.3984(4) 0.049(3) Uani 1 1 d G U . . .
H00Q H 0.750392 0.384567 0.348503 0.059 Uiso 1 1 calc R U . . .
C00G C 0.7799(5) 0.3836(6) 0.4808(5) 0.056(3) Uani 1 1 d G U . . .
C00M C 0.7712(6) 0.3266(7) 0.5538(4) 0.059(4) Uani 1 1 d G U . . .
H00M H 0.795416 0.352536 0.610166 0.071 Uiso 1 1 calc R U . . .
C00L C 0.7270(6) 0.2318(7) 0.5445(4) 0.057(3) Uani 1 1 d G U . . .
H00L H 0.721047 0.192922 0.594384 0.069 Uiso 1 1 calc R U . . .
C00C C 0.6915(6) 0.1939(5) 0.4621(5) 0.054(3) Uani 1 1 d G U . . .
C00F C 0.7003(6) 0.2508(6) 0.3890(4) 0.052(3) Uani 1 1 d G U . . .
H00F H 0.676022 0.224949 0.332721 0.062 Uiso 1 1 calc R U . . .
C00S C 0.4729(9) 0.5760(11) 0.4023(9) 0.058(4) Uani 1 1 d . U . . .
H00S H 0.477296 0.579139 0.463414 0.069 Uiso 1 1 calc R U . . .
C00U C 0.8244(7) 0.4884(7) 0.4940(7) 0.071(3) Uani 1 1 d G U . . .
C010 C 0.9030(7) 0.4965(8) 0.5532(6) 0.078(4) Uani 1 1 d G U . . .
H010 H 0.926650 0.437153 0.586033 0.094 Uiso 1 1 calc R U . . .
C00W C 0.9470(6) 0.5914(10) 0.5645(7) 0.085(4) Uani 1 1 d G U . . .
C00V C 0.9124(7) 0.6782(8) 0.5165(8) 0.089(4) Uani 1 1 d G U . . .
H00V H 0.942497 0.742998 0.524257 0.107 Uiso 1 1 calc R U . . .
C012 C 0.8338(7) 0.6701(7) 0.4573(7) 0.086(4) Uani 1 1 d G U . . .
H012 H 0.810121 0.729420 0.424508 0.103 Uiso 1 1 calc R U . . .
C00Y C 0.7898(5) 0.5752(9) 0.4460(6) 0.069(3) Uani 1 1 d G U . . .
C013 C 1.0292(12) 0.604(2) 0.6318(13) 0.119(6) Uani 1 1 d . U . . .
H01A H 1.016487 0.643391 0.681308 0.179 Uiso 1 1 calc R U . . .
H01B H 1.072367 0.642203 0.606661 0.179 Uiso 1 1 calc R U . . .
H01C H 1.052286 0.535163 0.651420 0.179 Uiso 1 1 calc R U . . .
Cu1 Cu 0.500000 0.14273(19) 0.750000 0.0762(9) Uani 1 2 d S TU P . .
Br2 Br 0.6481(2) 0.16040(14) 0.80145(14) 0.1225(10) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au01 C007 2.011(5) . ?
Au01 C007 2.011(5) 2_655 ?
Au01 Cu1 3.167(3) 3_656 ?
O006 C00T 1.274(10) . ?
C007 N004 1.4200 . ?
C007 N005 1.4200 . ?
N004 C00E 1.4200 . ?
N004 C00B 1.347(9) . ?
C00E H00A 0.9900 . ?
C00E H00B 0.9900 . ?
C00E C00A 1.4200 . ?
C00A H00C 0.9900 . ?
C00A H00D 0.9900 . ?
C00A N005 1.4200 . ?
N005 C00H 1.392(14) . ?
O008 C00R 1.280(11) . ?
N009 C00R 1.3900 . ?
N009 C00T 1.3900 . ?
N009 C00Y 1.463(9) . ?
C00R C00J 1.3900 . ?
C00J C00D 1.3900 . ?
C00J C00O 1.374(14) . ?
C00D C00D 1.403(11) 2_655 ?
C00D C00K 1.3900 . ?
C00K C00T 1.3900 . ?
C00K C00S 1.400(14) . ?
C00B C00I 1.3900 . ?
C00B C00N 1.3900 . ?
C00I H00I 0.9500 . ?
C00I C00P 1.3900 . ?
C00P H00P 0.9500 . ?
C00P C00Z 1.3900 . ?
C00Z H00Z 0.9500 . ?
C00Z C00X 1.3900 . ?
C00X H00X 0.9500 . ?
C00X C00N 1.3900 . ?
C00N H00N 0.9500 . ?
C00H H00H 0.9500 . ?
C00H C00C 1.510(15) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.427(19) 2_655 ?
C00Q H00Q 0.9500 . ?
C00Q C00G 1.3900 . ?
C00Q C00F 1.3900 . ?
C00G C00M 1.3900 . ?
C00G C00U 1.507(10) . ?
C00M H00M 0.9500 . ?
C00M C00L 1.3900 . ?
C00L H00L 0.9500 . ?
C00L C00C 1.3900 . ?
C00C C00F 1.3900 . ?
C00F H00F 0.9500 . ?
C00S H00S 0.9500 . ?
C00U C010 1.3900 . ?
C00U C00Y 1.3900 . ?
C010 H010 0.9500 . ?
C010 C00W 1.3900 . ?
C00W C00V 1.3900 . ?
C00W C013 1.501(19) . ?
C00V H00V 0.9500 . ?
C00V C012 1.3900 . ?
C012 H012 0.9500 . ?
C012 C00Y 1.3900 . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
Cu1 Br2 2.308(3) 2_656 ?
Cu1 Br2 2.308(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 Au01 C007 172.3(5) . 2_655 ?
C007 Au01 Cu1 93.9(2) . 3_656 ?
C007 Au01 Cu1 93.9(2) 2_655 3_656 ?
N004 C007 Au01 125.5(4) . . ?
N005 C007 Au01 125.7(4) . . ?
N005 C007 N004 108.0 . . ?
C00E N004 C007 108.0 . . ?
C00B N004 C007 127.1(6) . . ?
C00B N004 C00E 124.8(6) . . ?
N004 C00E H00A 110.1 . . ?
N004 C00E H00B 110.1 . . ?
H00A C00E H00B 108.4 . . ?
C00A C00E N004 108.0 . . ?
C00A C00E H00A 110.1 . . ?
C00A C00E H00B 110.1 . . ?
C00E C00A H00C 110.1 . . ?
C00E C00A H00D 110.1 . . ?
C00E C00A N005 108.0 . . ?
H00C C00A H00D 108.4 . . ?
N005 C00A H00C 110.1 . . ?
N005 C00A H00D 110.1 . . ?
C00A N005 C007 108.0 . . ?
C00H N005 C007 126.2(7) . . ?
C00H N005 C00A 125.7(7) . . ?
C00R N009 C00T 120.0 . . ?
C00R N009 C00Y 121.3(6) . . ?
C00T N009 C00Y 118.7(6) . . ?
O008 C00R N009 115.3(7) . . ?
O008 C00R C00J 124.7(7) . . ?
C00J C00R N009 120.0 . . ?
C00R C00J C00D 120.0 . . ?
C00O C00J C00R 118.8(8) . . ?
C00O C00J C00D 121.2(8) . . ?
C00J C00D C00D 119.6(10) . 2_655 ?
C00J C00D C00K 120.0 . . ?
C00K C00D C00D 120.4(10) . 2_655 ?
C00D C00K C00S 119.9(8) . . ?
C00T C00K C00D 120.0 . . ?
C00T C00K C00S 120.1(8) . . ?
O006 C00T N009 116.5(7) . . ?
O006 C00T C00K 123.5(7) . . ?
C00K C00T N009 120.0 . . ?
N004 C00B C00I 119.6(7) . . ?
N004 C00B C00N 120.3(7) . . ?
C00I C00B C00N 120.0 . . ?
C00B C00I H00I 120.0 . . ?
C00P C00I C00B 120.0 . . ?
C00P C00I H00I 120.0 . . ?
C00I C00P H00P 120.0 . . ?
C00I C00P C00Z 120.0 . . ?
C00Z C00P H00P 120.0 . . ?
C00P C00Z H00Z 120.0 . . ?
C00P C00Z C00X 120.0 . . ?
C00X C00Z H00Z 120.0 . . ?
C00Z C00X H00X 120.0 . . ?
C00N C00X C00Z 120.0 . . ?
C00N C00X H00X 120.0 . . ?
C00B C00N H00N 120.0 . . ?
C00X C00N C00B 120.0 . . ?
C00X C00N H00N 120.0 . . ?
N005 C00H H00H 124.8 . . ?
N005 C00H C00C 110.4(10) . . ?
C00C C00H H00H 124.8 . . ?
C00J C00O H00O 120.2 . . ?
C00J C00O C00S 119.5(11) . 2_655 ?
C00S C00O H00O 120.2 2_655 . ?
C00G C00Q H00Q 120.0 . . ?
C00G C00Q C00F 120.0 . . ?
C00F C00Q H00Q 120.0 . . ?
C00Q C00G C00M 120.0 . . ?
C00Q C00G C00U 121.7(6) . . ?
C00M C00G C00U 118.2(6) . . ?
C00G C00M H00M 120.0 . . ?
C00L C00M C00G 120.0 . . ?
C00L C00M H00M 120.0 . . ?
C00M C00L H00L 120.0 . . ?
C00M C00L C00C 120.0 . . ?
C00C C00L H00L 120.0 . . ?
C00L C00C C00H 121.1(7) . . ?
C00F C00C C00H 118.9(7) . . ?
C00F C00C C00L 120.0 . . ?
C00Q C00F H00F 120.0 . . ?
C00C C00F C00Q 120.0 . . ?
C00C C00F H00F 120.0 . . ?
C00K C00S C00O 119.4(11) . 2_655 ?
C00K C00S H00S 120.3 . . ?
C00O C00S H00S 120.3 2_655 . ?
C010 C00U C00G 118.7(8) . . ?
C010 C00U C00Y 120.0 . . ?
C00Y C00U C00G 121.2(8) . . ?
C00U C010 H010 120.0 . . ?
C00W C010 C00U 120.0 . . ?
C00W C010 H010 120.0 . . ?
C010 C00W C00V 120.0 . . ?
C010 C00W C013 121.2(13) . . ?
C00V C00W C013 118.7(13) . . ?
C00W C00V H00V 120.0 . . ?
C00W C00V C012 120.0 . . ?
C012 C00V H00V 120.0 . . ?
C00V C012 H012 120.0 . . ?
C00Y C012 C00V 120.0 . . ?
C00Y C012 H012 120.0 . . ?
C00U C00Y N009 123.1(8) . . ?
C012 C00Y N009 116.8(8) . . ?
C012 C00Y C00U 120.0 . . ?
C00W C013 H01A 109.5 . . ?
C00W C013 H01B 109.5 . . ?
C00W C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
Br2 Cu1 Au01 95.62(7) 2_656 3_656 ?
Br2 Cu1 Au01 95.62(7) . 3_656 ?
Br2 Cu1 Br2 168.76(15) . 2_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au01 C007 N004 C00E -170.5(7) . . . . ?
Au01 C007 N004 C00B 11.4(10) . . . . ?
Au01 C007 N005 C00A 170.4(7) . . . . ?
Au01 C007 N005 C00H -6.2(11) . . . . ?
C007 N004 C00E C00A 0.0 . . . . ?
C007 N004 C00B C00I -127.5(7) . . . . ?
C007 N004 C00B C00N 55.9(10) . . . . ?
C007 N005 C00H C00C 103.0(10) . . . . ?
N004 C007 N005 C00A 0.0 . . . . ?
N004 C007 N005 C00H -176.7(11) . . . . ?
N004 C00E C00A N005 0.0 . . . . ?
N004 C00B C00I C00P -176.7(9) . . . . ?
N004 C00B C00N C00X 176.6(9) . . . . ?
C00E N004 C00B C00I 54.7(10) . . . . ?
C00E N004 C00B C00N -122.0(7) . . . . ?
C00E C00A N005 C007 0.0 . . . . ?
C00E C00A N005 C00H 176.7(11) . . . . ?
C00A N005 C00H C00C -73.1(12) . . . . ?
N005 C007 N004 C00E 0.0 . . . . ?
N005 C007 N004 C00B -178.1(10) . . . . ?
N005 C00H C00C C00L 88.6(10) . . . . ?
N005 C00H C00C C00F -89.0(10) . . . . ?
O008 C00R C00J C00D 179.0(10) . . . . ?
O008 C00R C00J C00O -2.3(11) . . . . ?
N009 C00R C00J C00D 0.0 . . . . ?
N009 C00R C00J C00O 178.7(10) . . . . ?
C00R N009 C00T O006 -178.7(9) . . . . ?
C00R N009 C00T C00K 0.0 . . . . ?
C00R N009 C00Y C00U -106.0(7) . . . . ?
C00R N009 C00Y C012 78.1(8) . . . . ?
C00R C00J C00D C00D 179.5 . . . 2_655 ?
C00R C00J C00D C00K 0.0 . . . . ?
C00R C00J C00O C00S -177.7(10) . . . 2_655 ?
C00J C00D C00K C00T 0.0 . . . . ?
C00J C00D C00K C00S 179.4(10) . . . . ?
C00D C00J C00O C00S 1.0(16) . . . 2_655 ?
C00D C00D C00K C00T -179.5 2_655 . . . ?
C00D C00D C00K C00S -0.1(10) 2_655 . . . ?
C00D C00K C00T O006 178.6(10) . . . . ?
C00D C00K C00T N009 0.0 . . . . ?
C00D C00K C00S C00O 1.9(16) . . . 2_655 ?
C00T N009 C00R O008 -179.1(9) . . . . ?
C00T N009 C00R C00J 0.0 . . . . ?
C00T N009 C00Y C00U 73.8(9) . . . . ?
C00T N009 C00Y C012 -102.1(7) . . . . ?
C00T C00K C00S C00O -178.8(10) . . . 2_655 ?
C00B N004 C00E C00A 178.2(9) . . . . ?
C00B C00I C00P C00Z 0.0 . . . . ?
C00I C00B C00N C00X 0.0 . . . . ?
C00I C00P C00Z C00X 0.0 . . . . ?
C00P C00Z C00X C00N 0.0 . . . . ?
C00Z C00X C00N C00B 0.0 . . . . ?
C00N C00B C00I C00P 0.0 . . . . ?
C00H C00C C00F C00Q 177.6(9) . . . . ?
C00O C00J C00D C00D 0.8(10) . . . 2_655 ?
C00O C00J C00D C00K -178.7(10) . . . . ?
C00Q C00G C00M C00L 0.0 . . . . ?
C00Q C00G C00U C010 -135.4(6) . . . . ?
C00Q C00G C00U C00Y 42.3(10) . . . . ?
C00G C00Q C00F C00C 0.0 . . . . ?
C00G C00M C00L C00C 0.0 . . . . ?
C00G C00U C010 C00W 177.7(9) . . . . ?
C00G C00U C00Y N009 6.6(10) . . . . ?
C00G C00U C00Y C012 -177.7(9) . . . . ?
C00M C00G C00U C010 47.6(8) . . . . ?
C00M C00G C00U C00Y -134.6(6) . . . . ?
C00M C00L C00C C00H -177.6(9) . . . . ?
C00M C00L C00C C00F 0.0 . . . . ?
C00L C00C C00F C00Q 0.0 . . . . ?
C00F C00Q C00G C00M 0.0 . . . . ?
C00F C00Q C00G C00U -176.9(9) . . . . ?
C00S C00K C00T O006 -0.8(11) . . . . ?
C00S C00K C00T N009 -179.4(10) . . . . ?
C00U C00G C00M C00L 177.0(8) . . . . ?
C00U C010 C00W C00V 0.0 . . . . ?
C00U C010 C00W C013 176.2(13) . . . . ?
C010 C00U C00Y N009 -175.7(9) . . . . ?
C010 C00U C00Y C012 0.0 . . . . ?
C010 C00W C00V C012 0.0 . . . . ?
C00W C00V C012 C00Y 0.0 . . . . ?
C00V C012 C00Y N009 176.0(9) . . . . ?
C00V C012 C00Y C00U 0.0 . . . . ?
C00Y N009 C00R O008 0.7(10) . . . . ?
C00Y N009 C00R C00J 179.8(9) . . . . ?
C00Y N009 C00T O006 1.5(10) . . . . ?
C00Y N009 C00T C00K -179.8(8) . . . . ?
C00Y C00U C010 C00W 0.0 . . . . ?
C013 C00W C00V C012 -176.3(12) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 737 159 ' '
2 0.500 0.342 0.250 61 4 ' '
3 0.500 0.658 0.750 61 4 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C60H42AuN6O4
_database_code_depnum_ccdc_archive 'CCDC 2225605'
loop_
_audit_author_name
_audit_author_address
'YingFeng Han'
;Northwest univeristy
China
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;
_audit_creation_date             2022-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H42 Au N6 O4'
_chemical_formula_sum            'C60 H42 Au N6 O4'
_chemical_formula_weight         1107.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.1490(17)
_cell_length_b                   9.3955(7)
_cell_length_c                   26.588(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.208(2)
_cell_angle_gamma                90
_cell_volume                     5033.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4683
_cell_measurement_temperature    214(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    2.977
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5402
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1013 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.7247.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14263
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         2.510
_diffrn_ambient_temperature      214.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3427
_reflns_number_total             5124
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+3.1677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1429
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C20(H20), C22(H22), C25(H25), C26(H26), C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.500000 1.00724(4) 0.750000 0.03582(15) Uani 1 2 d S T P . .
O1 O 0.6739(2) 0.3917(5) 0.66299(18) 0.0379(12) Uani 1 1 d . . . . .
O2 O 0.4663(2) 0.3812(5) 0.59432(16) 0.0328(11) Uani 1 1 d . . . . .
N1 N 0.5693(3) 0.3848(5) 0.62957(19) 0.0263(12) Uani 1 1 d . . . . .
N2 N 0.3630(3) 0.9688(6) 0.7031(2) 0.0375(15) Uani 1 1 d . . . . .
N3 N 0.4335(3) 1.0251(6) 0.6464(2) 0.0358(14) Uani 1 1 d . . . . .
C1 C 0.6241(3) 0.3970(7) 0.7630(3) 0.0324(16) Uani 1 1 d . . . . .
H1 H 0.670509 0.399497 0.759305 0.039 Uiso 1 1 calc R . . . .
C2 C 0.6135(3) 0.3899(7) 0.6708(3) 0.0304(16) Uani 1 1 d . . . . .
C3 C 0.5840(3) 0.3944(7) 0.7202(2) 0.0255(14) Uani 1 1 d . . . . .
C4 C 0.4860(3) 0.3937(6) 0.7746(2) 0.0251(14) Uani 1 1 d . . . . .
C5 C 0.5976(3) 0.3961(7) 0.8101(3) 0.0331(16) Uani 1 1 d . . . . .
H5 H 0.625735 0.396939 0.838402 0.040 Uiso 1 1 calc R . . . .
C6 C 0.3288(4) 0.9705(8) 0.6585(3) 0.045(2) Uani 1 1 d . . . . .
H6 H 0.283496 0.950810 0.653815 0.054 Uiso 1 1 calc R . . . .
C7 C 0.5654(4) 0.8254(7) 0.6286(3) 0.0373(18) Uani 1 1 d . . . . .
H7 H 0.579635 0.861573 0.659776 0.045 Uiso 1 1 calc R . . . .
C8 C 0.5981(3) 0.3828(7) 0.5795(2) 0.0281(15) Uani 1 1 d . . . . .
C9 C 0.6252(4) 0.2570(7) 0.5627(3) 0.0356(17) Uani 1 1 d . . . . .
H9 H 0.626973 0.177344 0.583995 0.043 Uiso 1 1 calc R . . . .
C10 C 0.5280(3) 0.3938(7) 0.8168(2) 0.0275(15) Uani 1 1 d . . . . .
C11 C 0.3335(4) 0.9366(8) 0.7511(3) 0.0383(18) Uani 1 1 d . . . . .
C12 C 0.5882(4) 0.6934(7) 0.6127(3) 0.0344(17) Uani 1 1 d . . . . .
H12 H 0.616692 0.639577 0.633350 0.041 Uiso 1 1 calc R . . . .
C13 C 0.5262(4) 0.7215(7) 0.5361(3) 0.0329(16) Uani 1 1 d . . . . .
H13 H 0.512721 0.686498 0.504518 0.040 Uiso 1 1 calc R . . . .
C14 C 0.3729(4) 1.0060(8) 0.6225(3) 0.0486(19) Uani 1 1 d . . . . .
H14 H 0.364233 1.015774 0.587882 0.058 Uiso 1 1 calc R . . . .
C15 C 0.5036(4) 0.8528(7) 0.5521(3) 0.0346(17) Uani 1 1 d . . . . .
H15 H 0.475638 0.907228 0.531271 0.042 Uiso 1 1 calc R . . . .
C16 C 0.5946(3) 0.5018(7) 0.5484(2) 0.0302(14) Uani 1 1 d . . . . .
C17 C 0.4996(4) 0.3872(7) 0.6329(3) 0.0299(16) Uani 1 1 d . . . . .
C18 C 0.3182(4) 1.0428(9) 0.7849(3) 0.045(2) Uani 1 1 d . . . . .
H18 H 0.328595 1.138044 0.777490 0.054 Uiso 1 1 calc R . . . .
C19 C 0.4279(4) 1.0028(7) 0.6962(3) 0.0369(16) Uani 1 1 d . . . . .
C20 C 0.6500(4) 0.2483(8) 0.5141(3) 0.0411(19) Uani 1 1 d . . . . .
H20 H 0.669407 0.163068 0.502811 0.049 Uiso 1 1 calc R . . . .
C21 C 0.5224(4) 0.9045(7) 0.5993(3) 0.0359(17) Uani 1 1 d . . . . .
C22 C 0.3166(4) 0.7980(8) 0.7607(3) 0.050(2) Uani 1 1 d . . . . .
H22 H 0.325461 0.725885 0.737164 0.060 Uiso 1 1 calc R . . . .
C23 C 0.5682(3) 0.6414(7) 0.5657(3) 0.0284(15) Uani 1 1 d . . . . .
C24 C 0.4956(4) 1.0455(8) 0.6193(3) 0.0396(18) Uani 1 1 d . . . . .
H24A H 0.528508 1.088597 0.641841 0.048 Uiso 1 1 calc R . . . .
H24B H 0.488217 1.110967 0.591111 0.048 Uiso 1 1 calc R . . . .
C25 C 0.6188(4) 0.4889(7) 0.4998(3) 0.0376(16) Uani 1 1 d . . . . .
H25 H 0.616427 0.567689 0.478098 0.045 Uiso 1 1 calc R . . . .
C26 C 0.2861(4) 0.7671(10) 0.8062(4) 0.061(3) Uani 1 1 d . . . . .
H26 H 0.276174 0.672004 0.814227 0.073 Uiso 1 1 calc R . . . .
C27 C 0.6464(4) 0.3633(8) 0.4825(3) 0.0421(19) Uani 1 1 d . . . . .
C28 C 0.2705(4) 0.8713(12) 0.8392(3) 0.060(3) Uani 1 1 d . . . . .
H28 H 0.247790 0.849397 0.868982 0.072 Uiso 1 1 calc R . . . .
C29 C 0.2882(4) 1.0098(10) 0.8288(3) 0.059(3) Uani 1 1 d . . . . .
H29 H 0.279367 1.081827 0.852380 0.070 Uiso 1 1 calc R . . . .
C30 C 0.6714(5) 0.3552(10) 0.4288(3) 0.062(3) Uani 1 1 d . . . . .
H30A H 0.702957 0.277786 0.425873 0.092 Uiso 1 1 calc GR . . . .
H30B H 0.692847 0.444165 0.420026 0.092 Uiso 1 1 calc GR . . . .
H30C H 0.634270 0.338558 0.406225 0.092 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C19 2.036(7) . ?
Au1 C19 2.036(7) 2_656 ?
O1 C2 1.236(8) . ?
O2 C17 1.225(8) . ?
N1 C2 1.412(8) . ?
N1 C8 1.455(8) . ?
N1 C17 1.407(8) . ?
N2 C6 1.370(10) . ?
N2 C11 1.442(9) . ?
N2 C19 1.358(9) . ?
N3 C14 1.386(10) . ?
N3 C19 1.347(9) . ?
N3 C24 1.458(9) . ?
C1 H1 0.9400 . ?
C1 C3 1.392(9) . ?
C1 C5 1.365(9) . ?
C2 C3 1.444(9) . ?
C3 C4 1.419(8) 2_656 ?
C4 C4 1.425(12) 2_656 ?
C4 C10 1.402(9) . ?
C5 H5 0.9400 . ?
C5 C10 1.414(9) . ?
C6 H6 0.9400 . ?
C6 C14 1.350(12) . ?
C7 H7 0.9400 . ?
C7 C12 1.388(9) . ?
C7 C21 1.380(10) . ?
C8 C9 1.377(9) . ?
C8 C16 1.391(9) . ?
C9 H9 0.9400 . ?
C9 C20 1.389(10) . ?
C10 C17 1.451(9) 2_656 ?
C11 C18 1.379(11) . ?
C11 C22 1.370(10) . ?
C12 H12 0.9400 . ?
C12 C23 1.401(9) . ?
C13 H13 0.9400 . ?
C13 C15 1.383(9) . ?
C13 C23 1.378(9) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C15 C21 1.397(10) . ?
C16 C23 1.489(9) . ?
C16 C25 1.387(9) . ?
C18 H18 0.9400 . ?
C18 C29 1.351(11) . ?
C20 H20 0.9400 . ?
C20 C27 1.370(10) . ?
C21 C24 1.526(10) . ?
C22 H22 0.9400 . ?
C22 C26 1.390(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25 0.9400 . ?
C25 C27 1.384(9) . ?
C26 H26 0.9400 . ?
C26 C28 1.352(13) . ?
C27 C30 1.518(10) . ?
C28 H28 0.9400 . ?
C28 C29 1.377(12) . ?
C29 H29 0.9400 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Au1 C19 177.7(4) . 2_656 ?
C2 N1 C8 117.3(6) . . ?
C17 N1 C2 125.3(6) . . ?
C17 N1 C8 117.4(5) . . ?
C6 N2 C11 124.1(7) . . ?
C19 N2 C6 111.2(6) . . ?
C19 N2 C11 124.7(6) . . ?
C14 N3 C24 123.1(7) . . ?
C19 N3 C14 110.7(6) . . ?
C19 N3 C24 125.6(6) . . ?
C3 C1 H1 119.3 . . ?
C5 C1 H1 119.3 . . ?
C5 C1 C3 121.4(6) . . ?
O1 C2 N1 119.3(6) . . ?
O1 C2 C3 124.2(6) . . ?
N1 C2 C3 116.6(6) . . ?
C1 C3 C2 120.2(6) . . ?
C1 C3 C4 119.7(6) . 2_656 ?
C4 C3 C2 120.0(6) 2_656 . ?
C3 C4 C4 119.0(7) 2_656 2_656 ?
C10 C4 C3 121.3(6) . 2_656 ?
C10 C4 C4 119.7(7) . 2_656 ?
C1 C5 H5 119.8 . . ?
C1 C5 C10 120.5(7) . . ?
C10 C5 H5 119.8 . . ?
N2 C6 H6 126.7 . . ?
C14 C6 N2 106.7(7) . . ?
C14 C6 H6 126.7 . . ?
C12 C7 H7 119.4 . . ?
C21 C7 H7 119.4 . . ?
C21 C7 C12 121.2(7) . . ?
C9 C8 N1 117.9(6) . . ?
C9 C8 C16 121.1(6) . . ?
C16 C8 N1 120.9(6) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C20 119.8(7) . . ?
C20 C9 H9 120.1 . . ?
C4 C10 C5 119.7(6) . . ?
C4 C10 C17 120.3(6) . 2_656 ?
C5 C10 C17 120.0(6) . 2_656 ?
C18 C11 N2 121.3(7) . . ?
C22 C11 N2 117.9(7) . . ?
C22 C11 C18 120.7(8) . . ?
C7 C12 H12 120.4 . . ?
C7 C12 C23 119.2(7) . . ?
C23 C12 H12 120.4 . . ?
C15 C13 H13 119.6 . . ?
C23 C13 H13 119.6 . . ?
C23 C13 C15 120.9(7) . . ?
N3 C14 H14 126.6 . . ?
C6 C14 N3 106.7(7) . . ?
C6 C14 H14 126.6 . . ?
C13 C15 H15 120.0 . . ?
C13 C15 C21 119.9(7) . . ?
C21 C15 H15 120.0 . . ?
C8 C16 C23 122.8(6) . . ?
C25 C16 C8 117.7(6) . . ?
C25 C16 C23 119.4(6) . . ?
O2 C17 N1 119.3(6) . . ?
O2 C17 C10 124.3(7) . 2_656 ?
N1 C17 C10 116.4(6) . 2_656 ?
C11 C18 H18 120.1 . . ?
C29 C18 C11 119.9(8) . . ?
C29 C18 H18 120.1 . . ?
N2 C19 Au1 126.5(5) . . ?
N3 C19 Au1 128.7(5) . . ?
N3 C19 N2 104.7(6) . . ?
C9 C20 H20 119.9 . . ?
C27 C20 C9 120.3(7) . . ?
C27 C20 H20 119.9 . . ?
C7 C21 C15 119.1(6) . . ?
C7 C21 C24 119.6(7) . . ?
C15 C21 C24 121.3(7) . . ?
C11 C22 H22 120.9 . . ?
C11 C22 C26 118.2(9) . . ?
C26 C22 H22 120.9 . . ?
C12 C23 C16 118.7(6) . . ?
C13 C23 C12 119.6(6) . . ?
C13 C23 C16 121.6(6) . . ?
N3 C24 C21 111.2(6) . . ?
N3 C24 H24A 109.4 . . ?
N3 C24 H24B 109.4 . . ?
C21 C24 H24A 109.4 . . ?
C21 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C16 C25 H25 119.1 . . ?
C27 C25 C16 121.8(7) . . ?
C27 C25 H25 119.1 . . ?
C22 C26 H26 119.4 . . ?
C28 C26 C22 121.1(8) . . ?
C28 C26 H26 119.4 . . ?
C20 C27 C25 119.3(7) . . ?
C20 C27 C30 121.3(7) . . ?
C25 C27 C30 119.4(7) . . ?
C26 C28 H28 120.2 . . ?
C26 C28 C29 119.6(8) . . ?
C29 C28 H28 120.2 . . ?
C18 C29 C28 120.4(8) . . ?
C18 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b-C60H44AuBF4N6O4
_database_code_depnum_ccdc_archive 'CCDC 2225601'
loop_
_audit_author_name
_audit_author_address
'YingFeng Han'
;Northwest univeristy
China
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;
_audit_creation_date             2022-11-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H42 Au N6 O4, B F4'
_chemical_formula_sum            'C60 H42 Au B F4 N6 O4'
_chemical_formula_weight         1194.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.8269 6.1601 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   32.0842(14)
_cell_length_b                   32.0842(14)
_cell_length_c                   32.4821(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     28957(3)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      56.83
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.540
_shelx_estimated_absorpt_T_min   0.513
_exptl_absorpt_coefficient_mu    3.347
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1555 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.7640.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10728
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            48908
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.950
_diffrn_reflns_theta_min         1.820
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1998568
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9968
_reflns_number_total             12982
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.657
_refine_diff_density_min         -2.033
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         12982
_refine_ls_number_restraints     267
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1216P)²+173.1883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F4-B1 = F5-B1 = F3-B1 = F2-B1 = F1-B1
 1.32 with sigma of 0.01
 N3-C60
 1.45 with sigma of 0.01
 B1-F3 \\sim F4-F5 \\sim F1-F2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C28 \\sim N3 \\sim C29 \\sim C30 \\sim N4 \\sim C52 \\sim C47 \\sim C48 \\sim
C49 \\sim C50 \\sim C51: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.001 within 2A
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim N5 \\sim C32 \\sim
C31 \\sim N6 \\sim C33 \\sim C25: within 2A with sigma of 0.0001 and sigma for
terminal atoms of 0.0001 within 2A
Uanis(C52) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: F1(0.8) F2(0.8) F3(0.8) F4(0.8) F5(0.8)
5.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C60(H60A,H60B)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12), C14(H14), C15(H15), C17(H17), C19(H19), C20(H20), C22(H22),
 C24(H24), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C36(H36),
  C37(H37), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C54(H54), C55(H55), C57(H57),
  C58(H58)
5.c Fitted pentagon refined as free rotating group:
 C28(N3,C29,C30,N4), C31(C32,N5,C33,N6)
5.d Fitted hexagon refined as free rotating group:
 C10(C11,C12,C13,C14,C15), C18(C19,C20,C21,C22,C23), C34(C35,C36,C37,C38,C39),
 C41(C42,C43,C44,C45,C46), C47(C48,C49,C50,C51,C52), C54(C55,C56,C57,C58,C59)
5.e Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.76080(2) 0.79149(2) 0.67459(2) 0.06561(14) Uani 1 1 d . . . . .
O1 O 0.51257(17) 0.59392(16) 0.78828(12) 0.0618(10) Uani 1 1 d . . . . .
O2 O 0.58491(18) 0.88377(17) 0.78085(15) 0.0663(11) Uani 1 1 d . . . . .
O3 O 0.61820(18) 0.70631(17) 0.87764(14) 0.0695(12) Uani 1 1 d . . . . .
O4 O 0.5031(2) 0.77847(19) 0.67785(14) 0.0779(14) Uani 1 1 d . . . . .
N1 N 0.56744(19) 0.65047(19) 0.83169(15) 0.0537(11) Uani 1 1 d . . . . .
N2 N 0.5477(2) 0.8317(2) 0.72799(15) 0.0576(12) Uani 1 1 d . . . . .
C1 C 0.5733(2) 0.8049(2) 0.78811(17) 0.0507(12) Uani 1 1 d . . . . .
C2 C 0.5349(2) 0.6359(2) 0.79851(17) 0.0528(14) Uani 1 1 d . . . . .
C3 C 0.5838(2) 0.7340(2) 0.82828(16) 0.0507(13) Uani 1 1 d . . . . .
C4 C 0.5499(2) 0.7579(2) 0.77224(16) 0.0490(12) Uani 1 1 d . . . . .
C5 C 0.5225(2) 0.7464(2) 0.73523(17) 0.0563(14) Uani 1 1 d . . . . .
C6 C 0.6006(2) 0.8163(2) 0.82356(18) 0.0541(13) Uani 1 1 d . . . . .
H6 H 0.615490 0.847968 0.834591 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5547(2) 0.7218(2) 0.79250(16) 0.0496(12) Uani 1 1 d . . . . .
C8 C 0.5915(2) 0.6967(2) 0.84830(18) 0.0550(14) Uani 1 1 d . . . . .
C9 C 0.5690(2) 0.8432(2) 0.76675(18) 0.0573(14) Uani 1 1 d . . . . .
C10 C 0.54943(16) 0.87055(15) 0.70360(12) 0.0635(16) Uani 1 1 d G . . . .
C11 C 0.58682(14) 0.89614(16) 0.67600(13) 0.0608(16) Uani 1 1 d G . . . .
C12 C 0.58639(14) 0.93106(15) 0.65097(13) 0.0682(17) Uani 1 1 d G . . . .
H12 H 0.611951 0.948546 0.632105 0.082 Uiso 1 1 calc R U . . .
C13 C 0.54858(18) 0.94039(15) 0.65353(15) 0.0739(19) Uani 1 1 d G . . . .
C14 C 0.51118(16) 0.91480(18) 0.68113(16) 0.083(2) Uani 1 1 d G . . . .
H14 H 0.485339 0.921183 0.682884 0.100 Uiso 1 1 calc R U . . .
C15 C 0.51161(15) 0.87988(18) 0.70617(13) 0.0745(19) Uani 1 1 d G . . . .
H15 H 0.486052 0.862394 0.725031 0.089 Uiso 1 1 calc R U . . .
C16 C 0.5303(2) 0.6741(2) 0.77723(16) 0.0501(12) Uani 1 1 d . . . . .
C17 C 0.6061(2) 0.7797(2) 0.84323(18) 0.0565(14) Uani 1 1 d . . . . .
H17 H 0.625600 0.787338 0.867150 0.068 Uiso 1 1 calc R U . . .
C18 C 0.57314(15) 0.61416(14) 0.85254(12) 0.0570(14) Uani 1 1 d G . . . .
C19 C 0.54459(15) 0.59256(17) 0.88693(13) 0.0659(16) Uani 1 1 d G . . . .
H19 H 0.523559 0.603167 0.896735 0.079 Uiso 1 1 calc R U . . .
C20 C 0.54682(16) 0.55544(17) 0.90697(12) 0.078(2) Uani 1 1 d G . . . .
H20 H 0.527310 0.540681 0.930467 0.094 Uiso 1 1 calc R U . . .
C21 C 0.57760(18) 0.53992(15) 0.89262(15) 0.076(2) Uani 1 1 d G . . . .
C22 C 0.60615(16) 0.56152(16) 0.85823(15) 0.0730(19) Uani 1 1 d G . . . .
H22 H 0.627185 0.550910 0.848422 0.088 Uiso 1 1 calc R U . . .
C23 C 0.60392(14) 0.59864(16) 0.83819(11) 0.0635(16) Uani 1 1 d G . . . .
C24 C 0.4990(3) 0.6996(2) 0.72126(18) 0.0611(16) Uani 1 1 d . . . . .
H24 H 0.480242 0.691940 0.696846 0.073 Uiso 1 1 calc R U . . .
C25 C 0.7690(3) 0.9011(3) 0.6591(3) 0.0845(4) Uani 1 1 d . U . . .
H25A H 0.767653 0.878612 0.637654 0.101 Uiso 1 1 calc R U . . .
H25B H 0.788620 0.934170 0.648173 0.101 Uiso 1 1 calc R U . . .
C26 C 0.5020(2) 0.6633(2) 0.74214(17) 0.0590(15) Uani 1 1 d . . . . .
H26 H 0.484653 0.631150 0.732365 0.071 Uiso 1 1 calc R U . . .
C27 C 0.5224(3) 0.7856(3) 0.71115(18) 0.0600(15) Uani 1 1 d . . . . .
C28 C 0.7253(2) 0.72843(16) 0.64554(16) 0.0882(9) Uani 1 1 d G U . . .
N3 N 0.7166(2) 0.6832(2) 0.66054(14) 0.0880(9) Uani 1 1 d DG U . . .
C29 C 0.6859(2) 0.64726(15) 0.63212(18) 0.0887(9) Uani 1 1 d G U . . .
H29 H 0.674275 0.613702 0.634480 0.106 Uiso 1 1 calc R U . . .
C30 C 0.6756(2) 0.67027(19) 0.59956(15) 0.0892(9) Uani 1 1 d G U . . .
H30 H 0.655904 0.654822 0.576314 0.107 Uiso 1 1 calc R U . . .
N4 N 0.7000(2) 0.72044(18) 0.60786(16) 0.0895(8) Uani 1 1 d G U . . .
C31 C 0.8175(2) 0.93108(15) 0.72501(17) 0.0846(4) Uani 1 1 d G U . . .
H31 H 0.822410 0.962803 0.725923 0.101 Uiso 1 1 calc R U . . .
C32 C 0.8340(2) 0.91001(19) 0.75460(14) 0.0846(4) Uani 1 1 d G U . . .
H32 H 0.851805 0.925171 0.778795 0.102 Uiso 1 1 calc R U . . .
N5 N 0.8192(2) 0.86231(17) 0.74169(16) 0.0847(4) Uani 1 1 d G U . . .
C33 C 0.7936(2) 0.85390(16) 0.70411(16) 0.0846(4) Uani 1 1 d G U . . .
N6 N 0.7926(2) 0.89640(19) 0.69380(14) 0.0845(4) Uani 1 1 d G U . . .
C34 C 0.70585(13) 0.90381(17) 0.70365(10) 0.0621(15) Uani 1 1 d G . . . .
H34 H 0.727195 0.913130 0.726465 0.075 Uiso 1 1 calc R U . . .
C35 C 0.71855(12) 0.89175(17) 0.66647(12) 0.0618(15) Uani 1 1 d G . . . .
C36 C 0.68732(16) 0.87812(18) 0.63309(10) 0.0680(17) Uani 1 1 d G . . . .
H36 H 0.695999 0.869876 0.607676 0.082 Uiso 1 1 calc R U . . .
C37 C 0.64341(14) 0.87655(17) 0.63690(10) 0.0665(17) Uani 1 1 d G . . . .
H37 H 0.622069 0.867230 0.614087 0.080 Uiso 1 1 calc R U . . .
C38 C 0.63072(12) 0.88861(17) 0.67408(12) 0.0599(15) Uani 1 1 d G . . . .
C39 C 0.66194(15) 0.90224(17) 0.70746(10) 0.0606(15) Uani 1 1 d G . . . .
H39 H 0.653263 0.910485 0.732875 0.073 Uiso 1 1 calc R U . . .
C40 C 0.5478(3) 0.9777(3) 0.6250(3) 0.091(3) Uani 1 1 d . . . . .
H40A H 0.557573 0.974038 0.597275 0.137 Uiso 1 1 calc R U . . .
H40B H 0.570217 1.010067 0.635346 0.137 Uiso 1 1 calc R U . . .
H40C H 0.515237 0.973037 0.624090 0.137 Uiso 1 1 calc R U . . .
C41 C 0.8287(2) 0.82951(18) 0.75906(16) 0.0850(4) Uani 1 1 d G U . . .
C42 C 0.8176(2) 0.8179(2) 0.80035(15) 0.0851(4) Uani 1 1 d G U . . .
H42 H 0.804913 0.833885 0.816205 0.102 Uiso 1 1 calc R U . . .
C43 C 0.8250(2) 0.7829(2) 0.81845(12) 0.0852(4) Uani 1 1 d G U . . .
H43 H 0.817407 0.774931 0.846665 0.102 Uiso 1 1 calc R U . . .
C44 C 0.8436(2) 0.75947(18) 0.79525(15) 0.0852(4) Uani 1 1 d G U . . .
H44 H 0.848627 0.735538 0.807616 0.102 Uiso 1 1 calc R U . . .
C45 C 0.8547(2) 0.7711(2) 0.75396(15) 0.0851(4) Uani 1 1 d G U . . .
H45 H 0.867354 0.755100 0.738106 0.102 Uiso 1 1 calc R U . . .
C46 C 0.8473(2) 0.8061(2) 0.73586(12) 0.0851(4) Uani 1 1 d G U . . .
H46 H 0.854860 0.814054 0.707645 0.102 Uiso 1 1 calc R U . . .
C47 C 0.74180(17) 0.7949(2) 0.57309(19) 0.0936(9) Uani 1 1 d G U . . .
H47 H 0.771460 0.798610 0.582589 0.112 Uiso 1 1 calc R U . . .
C48 C 0.74148(18) 0.83035(18) 0.54869(19) 0.0957(9) Uani 1 1 d G U . . .
H48 H 0.770922 0.858254 0.541512 0.115 Uiso 1 1 calc R U . . .
C49 C 0.6981(2) 0.82496(19) 0.53479(18) 0.0971(10) Uani 1 1 d G U . . .
H49 H 0.697854 0.849174 0.518110 0.117 Uiso 1 1 calc R U . . .
C50 C 0.65499(18) 0.7841(2) 0.54528(19) 0.0970(9) Uani 1 1 d G U . . .
H50 H 0.625324 0.780449 0.535783 0.116 Uiso 1 1 calc R U . . .
C51 C 0.65531(17) 0.74871(18) 0.56968(19) 0.0951(9) Uani 1 1 d G U . . .
H51 H 0.625862 0.720805 0.576860 0.114 Uiso 1 1 calc R U . . .
C52 C 0.6987(2) 0.75410(19) 0.58359(18) 0.0926(8) Uani 1 1 d G U . . .
C53 C 0.5796(4) 0.5000(3) 0.9152(3) 0.102(3) Uani 1 1 d . . . . .
H53A H 0.598898 0.512872 0.940294 0.153 Uiso 1 1 calc R U . . .
H53B H 0.594264 0.486137 0.897516 0.153 Uiso 1 1 calc R U . . .
H53C H 0.546897 0.474983 0.922664 0.153 Uiso 1 1 calc R U . . .
C54 C 0.70088(16) 0.68817(12) 0.76455(17) 0.084(2) Uani 1 1 d G . . . .
H54 H 0.723458 0.721628 0.762823 0.101 Uiso 1 1 calc R U . . .
C55 C 0.66954(17) 0.67017(14) 0.79782(14) 0.076(2) Uani 1 1 d G . . . .
H55 H 0.670708 0.691312 0.818844 0.091 Uiso 1 1 calc R U . . .
C56 C 0.63650(15) 0.62122(15) 0.80035(13) 0.0649(16) Uani 1 1 d G . . . .
C57 C 0.63479(16) 0.59028(11) 0.76959(15) 0.0752(19) Uani 1 1 d G . . . .
H57 H 0.612212 0.556821 0.771316 0.090 Uiso 1 1 calc R U . . .
C58 C 0.66613(18) 0.60828(15) 0.73631(14) 0.085(2) Uani 1 1 d G . . . .
H58 H 0.664961 0.587137 0.715294 0.102 Uiso 1 1 calc R U . . .
C59 C 0.69917(17) 0.65723(16) 0.73379(15) 0.078(2) Uani 1 1 d G . . . .
C60 C 0.7347(3) 0.6766(3) 0.6979(2) 0.086(2) Uani 1 1 d D U . . .
H60A H 0.762405 0.707937 0.706204 0.103 Uiso 1 1 calc R U . . .
H60B H 0.746931 0.654231 0.692947 0.103 Uiso 1 1 calc R U . . .
B1 B 0.9478(3) 0.7946(4) 0.6709(3) 0.098(3) Uani 1 1 d D . . . .
F1 F 0.9536(4) 0.8165(7) 0.7062(5) 0.295(12) Uani 0.8 1 d D . P . .
F2 F 0.9790(5) 0.7893(5) 0.6920(5) 0.228(7) Uani 0.8 1 d D . P . .
F3 F 0.9805(5) 0.8128(6) 0.6402(4) 0.215(6) Uani 0.8 1 d D . P . .
F4 F 0.9103(4) 0.7516(4) 0.6674(4) 0.185(5) Uani 0.8 1 d D . P . .
F5 F 0.9134(7) 0.8025(8) 0.6618(6) 0.309(12) Uani 0.8 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C28 1.994(4) . ?
Au1 C33 1.982(4) . ?
O1 C2 1.214(7) . ?
O2 C9 1.224(7) . ?
O3 C8 1.213(7) . ?
O4 C27 1.210(7) . ?
N1 C2 1.408(7) . ?
N1 C8 1.392(8) . ?
N1 C18 1.436(6) . ?
N2 C9 1.392(8) . ?
N2 C10 1.453(6) . ?
N2 C27 1.396(9) . ?
C1 C4 1.406(8) . ?
C1 C6 1.382(8) . ?
C1 C9 1.475(8) . ?
C2 C16 1.478(8) . ?
C3 C7 1.418(7) . ?
C3 C8 1.490(8) . ?
C3 C17 1.360(9) . ?
C4 C5 1.424(7) . ?
C4 C7 1.403(8) . ?
C5 C24 1.376(9) . ?
C5 C27 1.483(9) . ?
C6 H6 0.9500 . ?
C6 C17 1.422(9) . ?
C7 C16 1.417(8) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 C38 1.545(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C40 1.523(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C16 C26 1.389(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 C53 1.506(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 C56 1.540(5) . ?
C24 H24 0.9500 . ?
C24 C26 1.392(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 N6 1.406(9) . ?
C25 C35 1.509(9) . ?
C26 H26 0.9500 . ?
C28 N3 1.4200 . ?
C28 N4 1.4200 . ?
N3 C29 1.4200 . ?
N3 C60 1.404(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.4200 . ?
C30 H30 0.9500 . ?
C30 N4 1.4200 . ?
N4 C52 1.354(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.4200 . ?
C31 N6 1.4200 . ?
C32 H32 0.9500 . ?
C32 N5 1.4200 . ?
N5 C33 1.4200 . ?
N5 C41 1.357(5) . ?
C33 N6 1.4200 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 C60 1.529(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
B1 F1 1.308(9) . ?
B1 F2 1.291(9) . ?
B1 F3 1.352(8) . ?
B1 F4 1.305(9) . ?
B1 F5 1.282(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C33 Au1 C28 177.7(3) . . ?
C2 N1 C18 117.8(5) . . ?
C8 N1 C2 125.1(5) . . ?
C8 N1 C18 116.9(4) . . ?
C9 N2 C10 117.6(5) . . ?
C9 N2 C27 125.7(5) . . ?
C27 N2 C10 116.6(4) . . ?
C4 C1 C9 120.0(5) . . ?
C6 C1 C4 121.1(5) . . ?
C6 C1 C9 118.9(5) . . ?
O1 C2 N1 120.4(5) . . ?
O1 C2 C16 122.9(5) . . ?
N1 C2 C16 116.6(5) . . ?
C7 C3 C8 119.2(5) . . ?
C17 C3 C7 120.6(5) . . ?
C17 C3 C8 120.2(5) . . ?
C1 C4 C5 121.1(5) . . ?
C7 C4 C1 119.6(5) . . ?
C7 C4 C5 119.3(5) . . ?
C4 C5 C27 119.3(6) . . ?
C24 C5 C4 119.5(6) . . ?
C24 C5 C27 121.2(5) . . ?
C1 C6 H6 120.7 . . ?
C1 C6 C17 118.7(5) . . ?
C17 C6 H6 120.7 . . ?
C4 C7 C3 119.1(5) . . ?
C4 C7 C16 119.8(5) . . ?
C16 C7 C3 121.1(5) . . ?
O3 C8 N1 121.4(5) . . ?
O3 C8 C3 121.2(6) . . ?
N1 C8 C3 117.4(5) . . ?
O2 C9 N2 120.5(6) . . ?
O2 C9 C1 123.1(6) . . ?
N2 C9 C1 116.3(5) . . ?
C11 C10 N2 120.6(3) . . ?
C11 C10 C15 120.0 . . ?
C15 C10 N2 119.2(3) . . ?
C10 C11 C38 121.3(3) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C38 118.7(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C40 119.4(5) . . ?
C14 C13 C40 120.5(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C7 C16 C2 120.2(5) . . ?
C26 C16 C2 120.2(5) . . ?
C26 C16 C7 119.7(5) . . ?
C3 C17 C6 121.0(5) . . ?
C3 C17 H17 119.5 . . ?
C6 C17 H17 119.5 . . ?
C19 C18 N1 117.6(3) . . ?
C19 C18 C23 120.0 . . ?
C23 C18 N1 122.3(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C53 118.7(6) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C53 121.2(6) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C56 122.4(3) . . ?
C22 C23 C18 120.0 . . ?
C22 C23 C56 117.6(3) . . ?
C5 C24 H24 119.3 . . ?
C5 C24 C26 121.4(5) . . ?
C26 C24 H24 119.3 . . ?
H25A C25 H25B 107.4 . . ?
N6 C25 H25A 108.4 . . ?
N6 C25 H25B 108.4 . . ?
N6 C25 C35 115.7(6) . . ?
C35 C25 H25A 108.4 . . ?
C35 C25 H25B 108.4 . . ?
C16 C26 C24 120.2(6) . . ?
C16 C26 H26 119.9 . . ?
C24 C26 H26 119.9 . . ?
O4 C27 N2 121.4(6) . . ?
O4 C27 C5 122.0(6) . . ?
N2 C27 C5 116.5(5) . . ?
N3 C28 Au1 126.5(3) . . ?
N3 C28 N4 108.0 . . ?
N4 C28 Au1 125.2(3) . . ?
C28 N3 C29 108.0 . . ?
C60 N3 C28 124.4(5) . . ?
C60 N3 C29 127.6(5) . . ?
N3 C29 H29 126.0 . . ?
N3 C29 C30 108.0 . . ?
C30 C29 H29 126.0 . . ?
C29 C30 H30 126.0 . . ?
C29 C30 N4 108.0 . . ?
N4 C30 H30 126.0 . . ?
C28 N4 C30 108.0 . . ?
C52 N4 C28 126.9(5) . . ?
C52 N4 C30 125.1(5) . . ?
C32 C31 H31 126.0 . . ?
C32 C31 N6 108.0 . . ?
N6 C31 H31 126.0 . . ?
C31 C32 H32 126.0 . . ?
C31 C32 N5 108.0 . . ?
N5 C32 H32 126.0 . . ?
C33 N5 C32 108.0 . . ?
C41 N5 C32 129.0(4) . . ?
C41 N5 C33 122.9(4) . . ?
N5 C33 Au1 124.9(3) . . ?
N5 C33 N6 108.0 . . ?
N6 C33 Au1 126.9(3) . . ?
C25 N6 C31 127.6(5) . . ?
C25 N6 C33 124.3(5) . . ?
C31 N6 C33 108.0 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C39 120.0 . . ?
C39 C34 H34 120.0 . . ?
C34 C35 C25 121.0(4) . . ?
C36 C35 C25 118.2(4) . . ?
C36 C35 C34 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C11 119.7(3) . . ?
C39 C38 C11 119.3(3) . . ?
C39 C38 C37 120.0 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39 120.0 . . ?
C13 C40 H40A 109.5 . . ?
C13 C40 H40B 109.5 . . ?
C13 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C41 C42 118.8(4) . . ?
N5 C41 C46 121.1(4) . . ?
C42 C41 C46 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C52 120.0 . . ?
C52 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
N4 C52 C47 118.8(5) . . ?
N4 C52 C51 121.2(5) . . ?
C51 C52 C47 120.0 . . ?
C21 C53 H53A 109.5 . . ?
C21 C53 H53B 109.5 . . ?
C21 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C59 120.0 . . ?
C59 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C23 122.2(3) . . ?
C55 C56 C57 120.0 . . ?
C57 C56 C23 117.6(3) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C54 C59 C60 120.2(5) . . ?
C58 C59 C54 120.0 . . ?
C58 C59 C60 119.8(5) . . ?
N3 C60 C59 116.2(7) . . ?
N3 C60 H60A 108.2 . . ?
N3 C60 H60B 108.2 . . ?
C59 C60 H60A 108.2 . . ?
C59 C60 H60B 108.2 . . ?
H60A C60 H60B 107.4 . . ?
F1 B1 F3 122.9(12) . . ?
F2 B1 F1 72.3(9) . . ?
F2 B1 F3 87.7(12) . . ?
F2 B1 F4 105.8(11) . . ?
F4 B1 F1 117.0(11) . . ?
F4 B1 F3 119.8(11) . . ?
F5 B1 F1 90.1(13) . . ?
F5 B1 F2 161.3(15) . . ?
F5 B1 F3 107.6(15) . . ?
F5 B1 F4 76.2(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C28 N3 C29 174.0(5) . . . . ?
Au1 C28 N3 C60 -4.1(7) . . . . ?
Au1 C28 N4 C30 -174.1(5) . . . . ?
Au1 C28 N4 C52 5.9(7) . . . . ?
Au1 C33 N6 C25 -2.7(7) . . . . ?
Au1 C33 N6 C31 175.3(5) . . . . ?
O1 C2 C16 C7 175.4(6) . . . . ?
O1 C2 C16 C26 -4.6(9) . . . . ?
N1 C2 C16 C7 -5.3(8) . . . . ?
N1 C2 C16 C26 174.7(6) . . . . ?
N1 C18 C19 C20 176.6(4) . . . . ?
N1 C18 C23 C22 -176.4(4) . . . . ?
N1 C18 C23 C56 3.7(5) . . . . ?
N2 C10 C11 C12 175.8(4) . . . . ?
N2 C10 C11 C38 -7.6(5) . . . . ?
N2 C10 C15 C14 -175.9(4) . . . . ?
C1 C4 C5 C24 -178.1(6) . . . . ?
C1 C4 C5 C27 5.5(9) . . . . ?
C1 C4 C7 C3 -1.0(8) . . . . ?
C1 C4 C7 C16 178.5(5) . . . . ?
C1 C6 C17 C3 -1.9(9) . . . . ?
C2 N1 C8 O3 178.1(6) . . . . ?
C2 N1 C8 C3 -2.7(9) . . . . ?
C2 N1 C18 C19 -92.9(5) . . . . ?
C2 N1 C18 C23 83.7(5) . . . . ?
C2 C16 C26 C24 -177.7(6) . . . . ?
C3 C7 C16 C2 -0.2(9) . . . . ?
C3 C7 C16 C26 179.9(6) . . . . ?
C4 C1 C6 C17 2.0(9) . . . . ?
C4 C1 C9 O2 173.3(6) . . . . ?
C4 C1 C9 N2 -9.7(8) . . . . ?
C4 C5 C24 C26 -1.2(10) . . . . ?
C4 C5 C27 O4 173.8(6) . . . . ?
C4 C5 C27 N2 -3.3(9) . . . . ?
C4 C7 C16 C2 -179.7(5) . . . . ?
C4 C7 C16 C26 0.4(9) . . . . ?
C5 C4 C7 C3 177.1(5) . . . . ?
C5 C4 C7 C16 -3.3(8) . . . . ?
C5 C24 C26 C16 -1.8(10) . . . . ?
C6 C1 C4 C5 -178.7(6) . . . . ?
C6 C1 C4 C7 -0.6(9) . . . . ?
C6 C1 C9 O2 -6.9(10) . . . . ?
C6 C1 C9 N2 170.1(6) . . . . ?
C7 C3 C8 O3 176.1(6) . . . . ?
C7 C3 C8 N1 -3.1(8) . . . . ?
C7 C3 C17 C6 0.3(9) . . . . ?
C7 C4 C5 C24 3.7(9) . . . . ?
C7 C4 C5 C27 -172.6(5) . . . . ?
C7 C16 C26 C24 2.2(9) . . . . ?
C8 N1 C2 O1 -173.9(6) . . . . ?
C8 N1 C2 C16 6.8(9) . . . . ?
C8 N1 C18 C19 81.7(6) . . . . ?
C8 N1 C18 C23 -101.8(5) . . . . ?
C8 C3 C7 C4 -176.1(5) . . . . ?
C8 C3 C7 C16 4.4(8) . . . . ?
C8 C3 C17 C6 177.5(6) . . . . ?
C9 N2 C10 C11 91.9(5) . . . . ?
C9 N2 C10 C15 -92.2(5) . . . . ?
C9 N2 C27 O4 176.7(6) . . . . ?
C9 N2 C27 C5 -6.3(9) . . . . ?
C9 C1 C4 C5 1.0(9) . . . . ?
C9 C1 C4 C7 179.2(5) . . . . ?
C9 C1 C6 C17 -177.7(6) . . . . ?
C10 N2 C9 O2 6.1(9) . . . . ?
C10 N2 C9 C1 -171.0(5) . . . . ?
C10 N2 C27 O4 0.3(9) . . . . ?
C10 N2 C27 C5 177.3(5) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C38 C37 125.0(3) . . . . ?
C10 C11 C38 C39 -66.5(4) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C40 -178.2(5) . . . . ?
C11 C38 C39 C34 -168.5(4) . . . . ?
C12 C11 C38 C37 -58.4(4) . . . . ?
C12 C11 C38 C39 110.2(3) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C15 C10 C11 C38 176.6(4) . . . . ?
C17 C3 C7 C4 1.2(9) . . . . ?
C17 C3 C7 C16 -178.4(6) . . . . ?
C17 C3 C8 O3 -1.2(9) . . . . ?
C17 C3 C8 N1 179.6(6) . . . . ?
C18 N1 C2 O1 0.2(8) . . . . ?
C18 N1 C2 C16 -179.1(5) . . . . ?
C18 N1 C8 O3 4.0(9) . . . . ?
C18 N1 C8 C3 -176.8(5) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C23 C56 C55 56.5(5) . . . . ?
C18 C23 C56 C57 -128.7(3) . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C19 C18 C23 C56 -179.8(4) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C53 179.4(6) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C21 C22 C23 C56 179.8(4) . . . . ?
C22 C23 C56 C55 -123.3(3) . . . . ?
C22 C23 C56 C57 51.5(4) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C23 C56 C57 C58 -174.9(4) . . . . ?
C24 C5 C27 O4 -2.5(11) . . . . ?
C24 C5 C27 N2 -179.5(6) . . . . ?
C25 C35 C36 C37 -169.8(5) . . . . ?
C27 N2 C9 O2 -170.3(6) . . . . ?
C27 N2 C9 C1 12.6(9) . . . . ?
C27 N2 C10 C11 -91.3(6) . . . . ?
C27 N2 C10 C15 84.5(6) . . . . ?
C27 C5 C24 C26 175.1(6) . . . . ?
C28 N3 C29 C30 0.0 . . . . ?
C28 N3 C60 C59 102.1(7) . . . . ?
C28 N4 C52 C47 49.2(7) . . . . ?
C28 N4 C52 C51 -129.9(5) . . . . ?
N3 C28 N4 C30 0.0 . . . . ?
N3 C28 N4 C52 -180.0(7) . . . . ?
N3 C29 C30 N4 0.0 . . . . ?
C29 N3 C60 C59 -75.6(9) . . . . ?
C29 C30 N4 C28 0.0 . . . . ?
C29 C30 N4 C52 180.0(7) . . . . ?
C30 N4 C52 C47 -130.8(5) . . . . ?
C30 N4 C52 C51 50.1(7) . . . . ?
N4 C28 N3 C29 0.0 . . . . ?
N4 C28 N3 C60 -178.1(7) . . . . ?
C31 C32 N5 C33 0.0 . . . . ?
C31 C32 N5 C41 176.4(7) . . . . ?
C32 C31 N6 C25 177.9(7) . . . . ?
C32 C31 N6 C33 0.0 . . . . ?
C32 N5 C33 Au1 -175.4(5) . . . . ?
C32 N5 C33 N6 0.0 . . . . ?
C32 N5 C41 C42 54.4(7) . . . . ?
C32 N5 C41 C46 -128.5(5) . . . . ?
N5 C33 N6 C25 -178.0(7) . . . . ?
N5 C33 N6 C31 0.0 . . . . ?
N5 C41 C42 C43 177.2(6) . . . . ?
N5 C41 C46 C45 -177.1(6) . . . . ?
C33 N5 C41 C42 -129.7(4) . . . . ?
C33 N5 C41 C46 47.4(6) . . . . ?
N6 C25 C35 C34 33.9(9) . . . . ?
N6 C25 C35 C36 -156.4(5) . . . . ?
N6 C31 C32 N5 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C25 N6 C31 -82.6(9) . . . . ?
C35 C25 N6 C33 94.9(7) . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C11 168.5(4) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C38 C11 C12 C13 -176.7(4) . . . . ?
C39 C34 C35 C25 169.5(6) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C40 C13 C14 C15 178.2(5) . . . . ?
C41 N5 C33 Au1 8.0(6) . . . . ?
C41 N5 C33 N6 -176.6(6) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C47 C52 N4 -179.1(6) . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 N4 179.1(6) . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C53 C21 C22 C23 -179.3(6) . . . . ?
C54 C55 C56 C23 174.7(4) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C54 C59 C60 N3 -102.2(7) . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
C55 C54 C59 C60 -178.0(6) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C57 C58 C59 C60 178.0(6) . . . . ?
C58 C59 C60 N3 79.8(8) . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C60 N3 C29 C30 178.0(7) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.011 2840 689 ' '
2 0.333 0.667 0.033 2840 689 ' '
3 0.667 0.333 -0.050 2836 689 ' '
4 0.494 0.006 0.024 7 0 ' '
5 0.513 0.506 0.024 7 0 ' '
6 0.994 0.487 0.024 7 0 ' '
7 0.391 0.128 0.101 7 0 ' '
8 0.737 0.609 0.101 7 0 ' '
9 0.872 0.263 0.101 7 0 ' '
10 0.276 0.205 0.232 7 0 ' '
11 0.795 0.071 0.232 7 0 ' '
12 0.929 0.724 0.232 7 0 ' '
13 0.154 0.827 0.309 7 0 ' '
14 0.173 0.327 0.309 7 0 ' '
15 0.673 0.846 0.309 7 0 ' '
16 0.159 0.341 0.360 6 0 ' '
17 0.181 0.841 0.360 6 0 ' '
18 0.659 0.819 0.360 6 0 ' '
19 0.058 0.462 0.434 7 0 ' '
20 0.404 0.942 0.434 7 0 ' '
21 0.538 0.596 0.434 7 0 ' '
22 0.462 0.404 0.565 7 0 ' '
23 0.596 0.058 0.565 7 0 ' '
24 0.942 0.538 0.565 7 0 ' '
25 0.340 0.179 0.643 7 0 ' '
26 0.821 0.160 0.643 7 0 ' '
27 0.840 0.660 0.643 7 0 ' '
28 0.326 0.152 0.693 7 0 ' '
29 0.826 0.674 0.693 6 0 ' '
30 0.848 0.174 0.693 6 0 ' '
31 0.071 0.276 0.768 7 0 ' '
32 0.205 0.929 0.768 7 0 ' '
33 0.724 0.795 0.768 7 0 ' '
34 0.128 0.737 0.899 7 0 ' '
35 0.263 0.391 0.899 7 0 ' '
36 0.609 0.872 0.899 7 0 ' '
37 0.007 0.514 0.973 6 0 ' '
38 0.486 0.493 0.973 6 0 ' '
39 0.507 0.993 0.973 6 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C60H44AgBF4N6O4
_database_code_depnum_ccdc_archive 'CCDC 2225599'
loop_
_audit_author_name
_audit_author_address
'YingFeng Han'
;Northwest univeristy
China
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;
_audit_creation_date             2020-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C60 H42 Ag N6 O4), 8(C3 H7 N O), 2(B F4), C4 H7 O'
_chemical_formula_sum            'C148 H147 Ag2 B2 F8 N20 O17'
_chemical_formula_weight         2867.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.8525(10)
_cell_length_b                   20.5694(10)
_cell_length_c                   20.6759(11)
_cell_angle_alpha                63.2750(10)
_cell_angle_beta                 79.415(2)
_cell_angle_gamma                71.5460(10)
_cell_volume                     6785.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1695 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.9364.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2974
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            93596
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.055
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_min         2.243
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13950
_reflns_number_total             23953
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.849
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1796
_refine_ls_number_reflns         23953
_refine_ls_number_restraints     248
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0734
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1051P)²+9.7266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2203
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C152, N17, C150, C151, O16, O14, C139, N137, C138, C140, N13, O9, C121, C122,
 C123, C148, N145, C147, C149, O146
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C152 \\sim N17 \\sim C150 \\sim C151 \\sim O16 \\sim O14 \\sim C139 \\sim N137
\\sim C138 \\sim C140 \\sim N13 \\sim O9 \\sim C121 \\sim C122 \\sim C123 \\sim
C148 \\sim N145 \\sim C147 \\sim C149 \\sim O146: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.01
Uanis(C152) \\sim Ueq, Uanis(N17) \\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C151)
\\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C139) \\sim Ueq,
Uanis(N137) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(N13)
\\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C122) \\sim Ueq,
Uanis(C123) \\sim Ueq, Uanis(C148) \\sim Ueq, Uanis(N145) \\sim Ueq,
Uanis(C147) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(O146) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C45(H45A,H45B), C89(H89A,H89B), C113(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C15(H15), C0AA(H0AA), C18(H18), C19(H19), C24(H24),
 C26(H26), C28(H28), C31(H31), C33(H33), C34(H34), C35(H35), C37(H37), C39(H39),
  C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48),
 C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C59(H59), C60(H60), C61(H61), C68(H68), C79(H79), C80(H80), C83(H83),
 C84(H84), C86(H86), C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C95(H95),
  C96(H96), C97(H97), C98(H98), C101(H101), C102(H102), C103(H103), C104(H104),
 C106(H106), C107(H107), C108(H108), C109(H109), C110(H110), C111(H111),
 C112(H112), C114(H114), C115(H115), C116(H116), C119(H119), C120(H120),
 C121(H121), C124(H124), C128(H128), C132(H132), C134(H134), C139(H139),
 C143(H143), C148(H148), C152(H152)
4.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C53(H53A,H53B,H53C), C117(H11C,H11D,H11E), C118(H11F,
 H11G,H11H), C122(H12A,H12B,H12C), C123(H12D,H12E,H12F), C125(H12G,H12H,H12I),
 C126(H12J,H12K,H12L), C129(H12M,H12N,H12O), C130(H13A,H13B,H13C), C131(H13D,
 H13E,H13F), C133(H13G,H13H,H13I), C135(H13J,H13K,H13L), C136(H13M,H13N,H13O),
 C138(H13P,H13Q,H13R), C140(H14A,H14B,H14C), C142(H14D,H14E,H14F), C144(H14G,
 H14H,H14I), C147(H14J,H14K,H14L), C149(H14M,H14N,H14O), C150(H15A,H15B,H15C),
 C151(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag2 Ag 0.60004(3) 0.35077(2) 0.53769(2) 0.03982(15) Uani 1 1 d . . . . .
O1 O 0.9684(2) 0.3206(2) 0.3076(2) 0.0436(10) Uani 1 1 d . . . . .
O2 O 0.8405(2) -0.0779(2) 0.5715(2) 0.0465(11) Uani 1 1 d . . . . .
O3 O 1.0406(2) 0.1730(2) 0.5387(2) 0.0463(11) Uani 1 1 d . . . . .
O4 O 0.7659(3) 0.0698(3) 0.3426(2) 0.0579(13) Uani 1 1 d . . . . .
N1 N 1.0036(2) 0.2474(3) 0.4236(2) 0.0320(11) Uani 1 1 d . . . . .
N2 N 0.7955(3) 0.0019(3) 0.4605(2) 0.0342(11) Uani 1 1 d . . . . .
N3 N 0.5555(3) 0.4826(3) 0.3872(3) 0.0440(13) Uani 1 1 d . . . . .
N4 N 0.6404(3) 0.4993(3) 0.4295(3) 0.0458(13) Uani 1 1 d . . . . .
N5 N 0.5571(3) 0.2048(3) 0.6530(3) 0.0470(13) Uani 1 1 d . . . . .
N6 N 0.6263(3) 0.2385(3) 0.6966(3) 0.0471(14) Uani 1 1 d . . . . .
C1 C 0.9244(3) 0.1469(3) 0.4367(3) 0.0295(12) Uani 1 1 d . . . . .
C2 C 0.8846(3) 0.0313(3) 0.5087(3) 0.0329(13) Uani 1 1 d . . . . .
C3 C 0.8831(3) 0.0968(3) 0.4436(3) 0.0315(13) Uani 1 1 d . . . . .
C4 C 0.5989(3) 0.4504(3) 0.4455(3) 0.0394(15) Uani 1 1 d . . . . .
C5 C 0.9661(3) 0.1298(3) 0.4945(3) 0.0311(13) Uani 1 1 d . . . . .
C6 C 1.0461(3) 0.2983(3) 0.4171(3) 0.0372(14) Uani 1 1 d . . . . .
C7 C 0.9657(3) 0.2651(3) 0.3632(3) 0.0336(13) Uani 1 1 d . . . . .
C8 C 0.6773(3) -0.0348(3) 0.5038(3) 0.0380(14) Uani 1 1 d . . . . .
C9 C 0.7481(3) -0.0470(3) 0.4705(3) 0.0380(14) Uani 1 1 d . . . . .
C10 C 0.8403(3) -0.0205(3) 0.5182(3) 0.0368(14) Uani 1 1 d . . . . .
C11 C 0.9680(3) 0.0645(3) 0.5569(3) 0.0342(13) Uani 1 1 d . . . . .
H11 H 0.997527 0.052940 0.595233 0.041 Uiso 1 1 calc R . . . .
C12 C 0.9226(3) 0.2118(3) 0.3715(3) 0.0330(13) Uani 1 1 d . . . . .
C13 C 0.8822(3) 0.2261(3) 0.3154(3) 0.0382(14) Uani 1 1 d . . . . .
H13 H 0.881557 0.270224 0.271533 0.046 Uiso 1 1 calc R . . . .
C14 C 1.0070(3) 0.1830(3) 0.4892(3) 0.0351(14) Uani 1 1 d . . . . .
C15 C 0.9271(3) 0.0149(3) 0.5647(3) 0.0374(14) Uani 1 1 d . . . . .
H15 H 0.928624 -0.029761 0.608111 0.045 Uiso 1 1 calc R . . . .
C16 C 0.9281(3) 0.3939(3) 0.4327(3) 0.0372(14) Uani 1 1 d . . . . .
C0AA C 0.8859(3) 0.3506(4) 0.4882(4) 0.0444(16) Uani 1 1 d . . . . .
H0AA H 0.909087 0.299265 0.517429 0.053 Uiso 1 1 calc R . . . .
C18 C 0.6370(4) -0.0867(4) 0.5151(4) 0.0484(17) Uani 1 1 d . . . . .
H18 H 0.588136 -0.080657 0.537638 0.058 Uiso 1 1 calc R . . . .
C19 C 0.4563(3) 0.4177(3) 0.4374(4) 0.0420(15) Uani 1 1 d . . . . .
H19 H 0.461217 0.413749 0.483987 0.050 Uiso 1 1 calc R . . . .
C20 C 0.8421(3) 0.1135(3) 0.3844(3) 0.0334(13) Uani 1 1 d . . . . .
C21 C 1.0100(3) 0.3669(3) 0.4202(3) 0.0373(14) Uani 1 1 d . . . . .
C22 C 0.5631(3) 0.1380(3) 0.5778(3) 0.0390(14) Uani 1 1 d . . . . .
C23 C 0.6420(3) 0.0253(3) 0.5294(3) 0.0403(15) Uani 1 1 d . . . . .
C24 C 0.8419(3) 0.1766(3) 0.3221(3) 0.0374(14) Uani 1 1 d . . . . .
H24 H 0.814297 0.187141 0.282780 0.045 Uiso 1 1 calc R . . . .
C25 C 0.7756(3) 0.4552(3) 0.4602(4) 0.0419(15) Uani 1 1 d . . . . .
C26 C 0.7780(4) -0.1055(3) 0.4502(3) 0.0417(15) Uani 1 1 d . . . . .
H26 H 0.826858 -0.112298 0.427856 0.050 Uiso 1 1 calc R . . . .
C27 C 0.5011(3) 0.4526(4) 0.3785(4) 0.0468(16) Uani 1 1 d . . . . .
C28 C 0.6014(3) 0.1562(4) 0.5110(3) 0.0437(15) Uani 1 1 d . . . . .
H28 H 0.601135 0.207281 0.480927 0.052 Uiso 1 1 calc R . . . .
C29 C 0.5177(4) 0.1984(4) 0.6023(4) 0.0453(16) Uani 1 1 d . . . . .
H29A H 0.505883 0.247423 0.559365 0.054 Uiso 1 1 calc R . . . .
H29B H 0.469868 0.186681 0.625862 0.054 Uiso 1 1 calc R . . . .
C30 C 0.6653(4) -0.1458(4) 0.4947(4) 0.0454(16) Uani 1 1 d . . . . .
C31 C 1.1658(3) 0.3221(4) 0.4010(4) 0.0471(16) Uani 1 1 d . . . . .
H31 H 1.218743 0.305998 0.395045 0.057 Uiso 1 1 calc R . . . .
C32 C 0.5946(4) 0.2574(3) 0.6347(3) 0.0423(15) Uani 1 1 d . . . . .
C33 C 1.1229(3) 0.2759(4) 0.4072(3) 0.0415(15) Uani 1 1 d . . . . .
H33 H 1.146253 0.228824 0.404582 0.050 Uiso 1 1 calc R . . . .
C34 C 0.5651(4) 0.0622(4) 0.6211(4) 0.0477(16) Uani 1 1 d . . . . .
H34 H 0.539296 0.048484 0.667270 0.057 Uiso 1 1 calc R . . . .
C35 C 0.8109(4) 0.3807(4) 0.5019(4) 0.0467(16) Uani 1 1 d . . . . .
H35 H 0.783544 0.349891 0.540315 0.056 Uiso 1 1 calc R . . . .
C36 C 1.1325(3) 0.3914(4) 0.4033(4) 0.0466(16) Uani 1 1 d . . . . .
C37 C 0.8156(4) 0.4994(4) 0.4039(4) 0.0483(16) Uani 1 1 d . . . . .
H37 H 0.791798 0.550589 0.374717 0.058 Uiso 1 1 calc R . . . .
C38 C 0.7989(3) 0.0616(4) 0.3918(3) 0.0406(15) Uani 1 1 d . . . . .
C39 C 0.6398(4) 0.1010(4) 0.4876(3) 0.0428(15) Uani 1 1 d . . . . .
H39 H 0.665761 0.115032 0.441486 0.051 Uiso 1 1 calc R . . . .
C40 C 1.0550(3) 0.4129(4) 0.4127(4) 0.0454(16) Uani 1 1 d . . . . .
H40 H 1.031622 0.460543 0.413951 0.054 Uiso 1 1 calc R . . . .
C41 C 0.8910(4) 0.4686(4) 0.3902(4) 0.0472(16) Uani 1 1 d . . . . .
H41 H 0.917855 0.499256 0.350965 0.057 Uiso 1 1 calc R . . . .
C42 C 0.7360(4) -0.1544(4) 0.4627(4) 0.0469(16) Uani 1 1 d . . . . .
H42 H 0.756526 -0.195004 0.448704 0.056 Uiso 1 1 calc R . . . .
C43 C 0.4045(4) 0.3888(4) 0.4271(4) 0.0512(17) Uani 1 1 d . . . . .
H43 H 0.374342 0.363995 0.467258 0.061 Uiso 1 1 calc R . . . .
C44 C 0.6736(4) 0.2782(4) 0.7017(4) 0.0495(17) Uani 1 1 d . . . . .
C45 C 0.6945(4) 0.4897(4) 0.4779(4) 0.0505(18) Uani 1 1 d . . . . .
H45A H 0.680817 0.457154 0.528131 0.061 Uiso 1 1 calc R . . . .
H45B H 0.690450 0.539632 0.476037 0.061 Uiso 1 1 calc R . . . .
C46 C 0.7435(4) 0.2362(5) 0.7313(4) 0.066(2) Uani 1 1 d . . . . .
H46 H 0.757414 0.182710 0.749905 0.079 Uiso 1 1 calc R . . . .
C47 C 0.6042(4) 0.0073(4) 0.5975(4) 0.0469(16) Uani 1 1 d . . . . .
H47 H 0.605575 -0.043993 0.628127 0.056 Uiso 1 1 calc R . . . .
C48 C 0.5701(4) 0.5490(4) 0.3362(4) 0.066(2) Uani 1 1 d . . . . .
H48 H 0.547822 0.580738 0.290823 0.079 Uiso 1 1 calc R . . . .
C49 C 1.1789(4) 0.4430(4) 0.3964(5) 0.068(2) Uani 1 1 d . . . . .
H49A H 1.210397 0.418832 0.438114 0.102 Uiso 1 1 calc GR . . . .
H49B H 1.145465 0.491052 0.394863 0.102 Uiso 1 1 calc GR . . . .
H49C H 1.210702 0.452332 0.351658 0.102 Uiso 1 1 calc GR . . . .
C50 C 0.6528(4) 0.3561(4) 0.6768(4) 0.0545(18) Uani 1 1 d . . . . .
H50 H 0.604650 0.384206 0.658258 0.065 Uiso 1 1 calc R . . . .
C51 C 0.6225(4) 0.5595(4) 0.3640(4) 0.066(2) Uani 1 1 d . . . . .
H51 H 0.643387 0.601429 0.342110 0.079 Uiso 1 1 calc R . . . .
C52 C 0.7007(5) 0.3931(5) 0.6785(4) 0.066(2) Uani 1 1 d . . . . .
H52 H 0.685919 0.446456 0.661674 0.079 Uiso 1 1 calc R . . . .
C53 C 0.6194(4) -0.1997(4) 0.5089(5) 0.068(2) Uani 1 1 d . . . . .
H53A H 0.641017 -0.248675 0.547741 0.103 Uiso 1 1 calc GR . . . .
H53B H 0.619590 -0.206050 0.464620 0.103 Uiso 1 1 calc GR . . . .
H53C H 0.567800 -0.179180 0.523375 0.103 Uiso 1 1 calc GR . . . .
C54 C 0.5657(5) 0.1540(4) 0.7239(4) 0.062(2) Uani 1 1 d . . . . .
H54 H 0.544995 0.112042 0.748541 0.074 Uiso 1 1 calc R . . . .
C55 C 0.3962(5) 0.3956(5) 0.3600(4) 0.069(2) Uani 1 1 d . . . . .
H55 H 0.360549 0.375462 0.353455 0.083 Uiso 1 1 calc R . . . .
C56 C 0.7919(5) 0.2730(6) 0.7333(5) 0.074(2) Uani 1 1 d . . . . .
H56 H 0.839234 0.244924 0.753761 0.089 Uiso 1 1 calc R . . . .
C57 C 0.4916(4) 0.4601(5) 0.3104(4) 0.069(2) Uani 1 1 d . . . . .
H57 H 0.521297 0.485078 0.269851 0.083 Uiso 1 1 calc R . . . .
C58 C 0.6085(5) 0.1744(4) 0.7518(4) 0.064(2) Uani 1 1 d . . . . .
H58 H 0.624022 0.149893 0.800259 0.077 Uiso 1 1 calc R . . . .
C59 C 0.7712(6) 0.3519(6) 0.7052(5) 0.080(3) Uani 1 1 d . . . . .
H59 H 0.805679 0.377407 0.704318 0.096 Uiso 1 1 calc R . . . .
C60 C 0.4400(5) 0.4320(6) 0.3015(5) 0.082(3) Uani 1 1 d . . . . .
H60 H 0.433810 0.437292 0.254616 0.099 Uiso 1 1 calc R . . . .
Ag1 Ag 0.88898(3) 0.64304(3) -0.05053(3) 0.04337(16) Uani 1 1 d . . . . .
O5 O 0.6565(2) 1.0890(2) -0.0902(2) 0.0433(10) Uani 1 1 d . . . . .
O6 O 0.4575(2) 0.8242(2) -0.0200(2) 0.0432(10) Uani 1 1 d . . . . .
O7 O 0.5439(3) 0.6937(2) 0.2075(2) 0.0523(12) Uani 1 1 d . . . . .
O8 O 0.7828(2) 0.9308(2) 0.1144(2) 0.0493(11) Uani 1 1 d . . . . .
N7 N 0.9386(3) 0.5000(3) 0.0979(3) 0.0363(12) Uani 1 1 d . . . . .
N8 N 0.9398(3) 0.7814(3) -0.1667(3) 0.0396(12) Uani 1 1 d . . . . .
N9 N 0.7219(3) 1.0083(3) 0.0106(3) 0.0349(11) Uani 1 1 d . . . . .
N10 N 0.5067(3) 0.7536(3) 0.0912(3) 0.0352(11) Uani 1 1 d . . . . .
N11 N 0.8676(3) 0.7557(3) -0.2151(3) 0.0370(12) Uani 1 1 d . . . . .
N12 N 0.8529(3) 0.4931(3) 0.0485(3) 0.0406(12) Uani 1 1 d . . . . .
C61 C 0.5737(3) 0.9875(3) -0.0696(3) 0.0333(13) Uani 1 1 d . . . . .
H61 H 0.567755 1.031757 -0.113889 0.040 Uiso 1 1 calc R . . . .
C62 C 0.6227(3) 0.9744(3) -0.0204(3) 0.0305(13) Uani 1 1 d . . . . .
C63 C 0.8937(3) 0.5396(3) 0.0407(3) 0.0395(15) Uani 1 1 d . . . . .
C64 C 0.5400(3) 0.8722(3) 0.0098(3) 0.0306(13) Uani 1 1 d . . . . .
C65 C 0.5875(3) 0.8590(3) 0.0615(3) 0.0297(12) Uani 1 1 d . . . . .
C66 C 0.6660(3) 1.0295(3) -0.0373(3) 0.0332(13) Uani 1 1 d . . . . .
C67 C 0.6319(3) 0.9095(3) 0.0459(3) 0.0301(13) Uani 1 1 d . . . . .
C68 C 0.5327(3) 0.9361(3) -0.0547(3) 0.0325(13) Uani 1 1 d . . . . .
H68 H 0.499562 0.945165 -0.089110 0.039 Uiso 1 1 calc R . . . .
C69 C 0.7161(3) 0.5455(3) 0.0303(3) 0.0372(14) Uani 1 1 d . . . . .
C70 C 0.4977(3) 0.8165(3) 0.0247(3) 0.0329(13) Uani 1 1 d . . . . .
C71 C 0.9388(3) 0.8522(4) -0.0962(3) 0.0407(15) Uani 1 1 d . . . . .
C72 C 0.9895(3) 0.5277(3) 0.1163(3) 0.0392(15) Uani 1 1 d . . . . .
C73 C 0.8153(3) 0.7238(4) -0.2257(3) 0.0419(15) Uani 1 1 d . . . . .
C74 C 0.4622(3) 0.7017(3) 0.1075(3) 0.0364(14) Uani 1 1 d . . . . .
C75 C 0.8973(3) 0.7343(3) -0.1510(3) 0.0388(15) Uani 1 1 d . . . . .
C76 C 0.6829(3) 0.8945(3) 0.0957(3) 0.0337(13) Uani 1 1 d . . . . .
C77 C 0.7693(3) 1.0586(3) -0.0112(3) 0.0380(14) Uani 1 1 d . . . . .
C78 C 0.8389(3) 1.0437(3) -0.0453(3) 0.0392(14) Uani 1 1 d . . . . .
C79 C 0.9259(3) 0.4294(3) 0.1401(3) 0.0427(15) Uani 1 1 d . . . . .
H79 H 0.950792 0.391342 0.182513 0.051 Uiso 1 1 calc R . . . .
C80 C 0.8335(3) 0.9563(4) -0.0982(3) 0.0424(15) Uani 1 1 d . . . . .
H80 H 0.783963 0.985296 -0.112177 0.051 Uiso 1 1 calc R . . . .
C81 C 0.8711(3) 0.9751(3) -0.0599(3) 0.0380(14) Uani 1 1 d . . . . .
C82 C 0.5713(3) 0.6054(3) 0.0782(3) 0.0360(14) Uani 1 1 d . . . . .
C83 C 0.8676(3) 0.8954(4) -0.1165(3) 0.0422(15) Uani 1 1 d . . . . .
H83 H 0.841302 0.883795 -0.143160 0.051 Uiso 1 1 calc R . . . .
C84 C 0.6867(3) 0.8331(3) 0.1622(3) 0.0383(14) Uani 1 1 d . . . . .
H84 H 0.720520 0.823428 0.196402 0.046 Uiso 1 1 calc R . . . .
C85 C 0.5935(3) 0.7966(3) 0.1299(3) 0.0342(13) Uani 1 1 d . . . . .
C86 C 0.9370(3) 0.8317(3) -0.2389(3) 0.0412(15) Uani 1 1 d . . . . .
H86 H 0.962745 0.869923 -0.262699 0.049 Uiso 1 1 calc R . . . .
C87 C 0.4924(3) 0.6333(3) 0.1020(3) 0.0399(15) Uani 1 1 d . . . . .
C88 C 0.3398(3) 0.6813(4) 0.1367(3) 0.0450(16) Uani 1 1 d . . . . .
H88 H 0.288154 0.698321 0.148459 0.054 Uiso 1 1 calc R . . . .
C89 C 0.7924(3) 0.5126(4) 0.0025(3) 0.0429(15) Uani 1 1 d . . . . .
H89A H 0.791482 0.466601 -0.001386 0.052 Uiso 1 1 calc R . . . .
H89B H 0.803004 0.549507 -0.046759 0.052 Uiso 1 1 calc R . . . .
C90 C 0.6334(4) 0.5995(4) 0.1091(4) 0.0484(17) Uani 1 1 d . . . . .
H90 H 0.627024 0.615699 0.146636 0.058 Uiso 1 1 calc R . . . .
C91 C 0.6409(3) 0.7852(3) 0.1793(3) 0.0411(15) Uani 1 1 d . . . . .
H91 H 0.642648 0.744125 0.225796 0.049 Uiso 1 1 calc R . . . .
C92 C 0.8915(4) 0.8162(3) -0.2687(3) 0.0433(15) Uani 1 1 d . . . . .
H92 H 0.877880 0.841962 -0.317752 0.052 Uiso 1 1 calc R . . . .
C93 C 0.3870(3) 0.7258(3) 0.1239(3) 0.0398(15) Uani 1 1 d . . . . .
H93 H 0.367439 0.773299 0.126367 0.048 Uiso 1 1 calc R . . . .
C94 C 0.5471(3) 0.7437(3) 0.1475(3) 0.0408(15) Uani 1 1 d . . . . .
C95 C 0.9773(4) 0.8695(4) -0.0570(4) 0.0511(17) Uani 1 1 d . . . . .
H95 H 1.026284 0.839608 -0.042066 0.061 Uiso 1 1 calc R . . . .
C96 C 1.0287(3) 0.5751(3) 0.0625(4) 0.0426(15) Uani 1 1 d . . . . .
H96 H 1.023360 0.588308 0.012959 0.051 Uiso 1 1 calc R . . . .
C97 C 0.8716(3) 0.4256(4) 0.1092(3) 0.0436(15) Uani 1 1 d . . . . .
H97 H 0.850128 0.384512 0.125836 0.052 Uiso 1 1 calc R . . . .
C98 C 0.7055(4) 0.5698(4) 0.0857(4) 0.0493(17) Uani 1 1 d . . . . .
H98 H 0.747658 0.565945 0.107477 0.059 Uiso 1 1 calc R . . . .
C99 C 0.7330(3) 0.9439(3) 0.0762(3) 0.0371(14) Uani 1 1 d . . . . .
C100 C 0.3669(3) 0.6121(3) 0.1325(3) 0.0413(15) Uani 1 1 d . . . . .
C101 C 0.8799(4) 1.0972(4) -0.0686(4) 0.0465(16) Uani 1 1 d . . . . .
H101 H 0.927849 1.087665 -0.092098 0.056 Uiso 1 1 calc R . . . .
C102 C 0.4426(4) 0.5891(3) 0.1159(4) 0.0443(16) Uani 1 1 d . . . . .
H102 H 0.461895 0.541481 0.113811 0.053 Uiso 1 1 calc R . . . .
C103 C 0.7533(4) 0.7713(4) -0.2649(4) 0.0510(17) Uani 1 1 d . . . . .
H103 H 0.746282 0.824407 -0.286017 0.061 Uiso 1 1 calc R . . . .
C104 C 0.9983(4) 0.5068(4) 0.1888(4) 0.0476(16) Uani 1 1 d . . . . .
H104 H 0.971358 0.474233 0.225787 0.057 Uiso 1 1 calc R . . . .
C105 C 0.8538(4) 1.1626(4) -0.0590(4) 0.0510(18) Uani 1 1 d . . . . .
C106 C 0.8280(4) 0.6458(4) -0.1967(3) 0.0489(17) Uani 1 1 d . . . . .
H106 H 0.872408 0.613056 -0.172322 0.059 Uiso 1 1 calc R . . . .
C107 C 0.7742(5) 0.6168(5) -0.2043(4) 0.062(2) Uani 1 1 d . . . . .
H107 H 0.780814 0.563714 -0.183154 0.075 Uiso 1 1 calc R . . . .
C108 C 1.0461(4) 0.5338(4) 0.2063(4) 0.0571(19) Uani 1 1 d . . . . .
H108 H 1.053460 0.518588 0.255791 0.069 Uiso 1 1 calc R . . . .
C109 C 0.7424(4) 1.1238(3) 0.0010(3) 0.0437(15) Uani 1 1 d . . . . .
H109 H 0.694844 1.133193 0.025152 0.052 Uiso 1 1 calc R . . . .
C110 C 0.7847(4) 1.1746(4) -0.0222(4) 0.0503(18) Uani 1 1 d . . . . .
H110 H 0.766535 1.218423 -0.012896 0.060 Uiso 1 1 calc R . . . .
C111 C 0.9432(4) 0.9311(4) -0.0400(4) 0.0512(17) Uani 1 1 d . . . . .
H111 H 0.969933 0.943292 -0.014103 0.061 Uiso 1 1 calc R . . . .
C112 C 1.0842(4) 0.5831(4) 0.1526(4) 0.0588(19) Uani 1 1 d . . . . .
H112 H 1.116021 0.602878 0.165323 0.071 Uiso 1 1 calc R . . . .
C113 C 0.9776(4) 0.7847(4) -0.1135(4) 0.0493(17) Uani 1 1 d . . . . .
H11A H 1.029478 0.786905 -0.132087 0.059 Uiso 1 1 calc R . . . .
H11B H 0.980352 0.737898 -0.068345 0.059 Uiso 1 1 calc R . . . .
C114 C 1.0754(4) 0.6030(4) 0.0810(4) 0.0501(17) Uani 1 1 d . . . . .
H114 H 1.101663 0.636274 0.044044 0.060 Uiso 1 1 calc R . . . .
C115 C 0.6541(4) 0.5512(4) 0.0008(4) 0.0546(18) Uani 1 1 d . . . . .
H115 H 0.659765 0.534152 -0.036072 0.065 Uiso 1 1 calc R . . . .
C116 C 0.7014(4) 0.7419(5) -0.2737(4) 0.063(2) Uani 1 1 d . . . . .
H116 H 0.658772 0.774580 -0.301103 0.075 Uiso 1 1 calc R . . . .
C117 C 0.8967(5) 1.2219(4) -0.0908(4) 0.069(2) Uani 1 1 d . . . . .
H11C H 0.950485 1.197388 -0.091325 0.104 Uiso 1 1 calc GR . . . .
H11D H 0.885629 1.250459 -0.061208 0.104 Uiso 1 1 calc GR . . . .
H11E H 0.881773 1.256385 -0.140421 0.104 Uiso 1 1 calc GR . . . .
C118 C 0.3149(4) 0.5647(4) 0.1440(4) 0.059(2) Uani 1 1 d . . . . .
H11F H 0.285843 0.557552 0.189947 0.088 Uiso 1 1 calc GR . . . .
H11G H 0.344396 0.515473 0.145260 0.088 Uiso 1 1 calc GR . . . .
H11H H 0.280849 0.590389 0.104057 0.088 Uiso 1 1 calc GR . . . .
C119 C 0.7116(4) 0.6645(5) -0.2423(4) 0.062(2) Uani 1 1 d . . . . .
H119 H 0.675048 0.644187 -0.247089 0.075 Uiso 1 1 calc R . . . .
C120 C 0.5831(4) 0.5813(4) 0.0239(4) 0.0577(19) Uani 1 1 d . . . . .
H120 H 0.541137 0.585555 0.001596 0.069 Uiso 1 1 calc R . . . .
O9 O 0.8174(5) 0.2038(4) 0.5716(5) 0.128(3) Uani 1 1 d . U . . .
N13 N 0.7966(4) 0.1009(5) 0.6506(4) 0.0818(19) Uani 1 1 d . U . . .
C121 C 0.7778(6) 0.1598(6) 0.5887(6) 0.089(2) Uani 1 1 d . U . . .
H121 H 0.738799 0.167642 0.560619 0.106 Uiso 1 1 calc R . . . .
C122 C 0.8542(6) 0.0849(7) 0.6958(6) 0.118(3) Uani 1 1 d . U . . .
H12A H 0.891924 0.038238 0.698804 0.178 Uiso 1 1 calc GR . . . .
H12B H 0.832551 0.078620 0.744431 0.178 Uiso 1 1 calc GR . . . .
H12C H 0.877688 0.126685 0.675250 0.178 Uiso 1 1 calc GR . . . .
C123 C 0.7561(6) 0.0423(6) 0.6731(7) 0.122(3) Uani 1 1 d . U . . .
H12D H 0.721398 0.057079 0.635919 0.183 Uiso 1 1 calc GR . . . .
H12E H 0.728028 0.037191 0.719200 0.183 Uiso 1 1 calc GR . . . .
H12F H 0.792214 -0.006062 0.678992 0.183 Uiso 1 1 calc GR . . . .
F1 F 0.7429(3) 0.6821(3) 0.3192(2) 0.0801(14) Uani 1 1 d . . . . .
F2 F 0.7389(3) 0.6691(3) 0.4342(2) 0.0793(13) Uani 1 1 d . . . . .
F3 F 0.6999(6) 0.7819(3) 0.3462(3) 0.178(4) Uani 1 1 d . . . . .
F4 F 0.6381(3) 0.6988(5) 0.3805(5) 0.162(3) Uani 1 1 d . . . . .
B1 B 0.7085(5) 0.7100(5) 0.3695(5) 0.054(2) Uani 1 1 d . . . . .
F5 F 0.8585(3) 0.2462(4) 0.0648(4) 0.112(2) Uani 1 1 d . . . . .
F6 F 0.7539(3) 0.2270(3) 0.1261(3) 0.1117(19) Uani 1 1 d . . . . .
F7 F 0.8231(5) 0.2779(3) 0.1554(3) 0.156(3) Uani 1 1 d . . . . .
F8 F 0.7674(3) 0.3429(3) 0.0520(4) 0.138(3) Uani 1 1 d . . . . .
B2 B 0.7985(5) 0.2755(5) 0.0999(5) 0.050(2) Uani 1 1 d . . . . .
O10 O 0.4593(3) 0.0295(3) 0.7904(3) 0.0701(15) Uani 1 1 d . . . . .
N14 N 0.3565(3) 0.0131(4) 0.7651(3) 0.0627(17) Uani 1 1 d . . . . .
C124 C 0.4043(4) 0.0501(5) 0.7565(4) 0.064(2) Uani 1 1 d . . . . .
H124 H 0.395015 0.099720 0.718835 0.077 Uiso 1 1 calc R . . . .
C125 C 0.2916(5) 0.0430(6) 0.7221(5) 0.092(3) Uani 1 1 d . . . . .
H12G H 0.246432 0.055717 0.750889 0.138 Uiso 1 1 calc GR . . . .
H12H H 0.287753 0.005082 0.707606 0.138 Uiso 1 1 calc GR . . . .
H12I H 0.296833 0.088557 0.678803 0.138 Uiso 1 1 calc GR . . . .
C126 C 0.3617(6) -0.0580(5) 0.8272(5) 0.100(3) Uani 1 1 d . . . . .
H12J H 0.376687 -0.098817 0.811172 0.150 Uiso 1 1 calc GR . . . .
H12K H 0.312922 -0.057902 0.853646 0.150 Uiso 1 1 calc GR . . . .
H12L H 0.399075 -0.065712 0.859006 0.150 Uiso 1 1 calc GR . . . .
O11 O 0.0328(3) 0.9576(3) 0.7179(3) 0.0615(13) Uani 1 1 d . . . . .
C127 C 0.0814(4) 0.9876(3) 0.7901(3) 0.0395(15) Uani 1 1 d . . . . .
C128 C 0.0739(5) 0.9429(5) 0.7655(4) 0.069(2) Uani 1 1 d . . . . .
H128 H 0.103685 0.892183 0.786542 0.083 Uiso 1 1 calc R . . . .
C129 C 0.1271(5) 0.9616(6) 0.8504(5) 0.094(3) Uani 1 1 d . . . . .
H12M H 0.095494 0.970231 0.890604 0.141 Uiso 1 1 calc GR . . . .
H12N H 0.165252 0.989473 0.835387 0.141 Uiso 1 1 calc GR . . . .
H12O H 0.151560 0.907560 0.866174 0.141 Uiso 1 1 calc GR . . . .
C130 C 0.0413(8) 1.0635(6) 0.7589(7) 0.145(5) Uani 1 1 d . . . . .
H13A H 0.039427 1.080132 0.706649 0.218 Uiso 1 1 calc GR . . . .
H13B H 0.066110 1.094038 0.767434 0.218 Uiso 1 1 calc GR . . . .
H13C H -0.009696 1.069457 0.780807 0.218 Uiso 1 1 calc GR . . . .
O12 O 0.7033(4) 0.9250(4) 0.8281(4) 0.096(2) Uani 1 1 d . . . . .
N15 N 0.6559(4) 0.8240(4) 0.8688(4) 0.0721(19) Uani 1 1 d . . . . .
C131 C 0.5947(6) 0.8639(6) 0.8165(6) 0.108(4) Uani 1 1 d . . . . .
H13D H 0.595311 0.916898 0.788578 0.162 Uiso 1 1 calc GR . . . .
H13E H 0.546278 0.861291 0.843137 0.162 Uiso 1 1 calc GR . . . .
H13F H 0.602464 0.839762 0.783339 0.162 Uiso 1 1 calc GR . . . .
C132 C 0.7020(5) 0.8591(7) 0.8681(7) 0.097(3) Uani 1 1 d . . . . .
H132 H 0.739591 0.830856 0.902603 0.116 Uiso 1 1 calc R . . . .
C133 C 0.6619(6) 0.7476(5) 0.9148(5) 0.099(3) Uani 1 1 d . . . . .
H13G H 0.612620 0.741453 0.937403 0.148 Uiso 1 1 calc GR . . . .
H13H H 0.696813 0.730566 0.952500 0.148 Uiso 1 1 calc GR . . . .
H13I H 0.680569 0.717480 0.886554 0.148 Uiso 1 1 calc GR . . . .
O13 O 0.5542(4) 0.5970(4) 0.8456(4) 0.094(2) Uani 1 1 d . . . . .
N16 N 0.4549(4) 0.6658(4) 0.8906(4) 0.0685(18) Uani 1 1 d . . . . .
C134 C 0.5233(5) 0.6536(5) 0.8560(5) 0.081(3) Uani 1 1 d . . . . .
H134 H 0.548766 0.691931 0.838753 0.097 Uiso 1 1 calc R . . . .
C135 C 0.4158(5) 0.6097(5) 0.9168(6) 0.094(3) Uani 1 1 d . . . . .
H13J H 0.425723 0.585351 0.883542 0.141 Uiso 1 1 calc GR . . . .
H13K H 0.361936 0.633011 0.920010 0.141 Uiso 1 1 calc GR . . . .
H13L H 0.432543 0.571806 0.964931 0.141 Uiso 1 1 calc GR . . . .
C136 C 0.4227(6) 0.7311(5) 0.9077(6) 0.095(3) Uani 1 1 d . . . . .
H13M H 0.416129 0.714053 0.960407 0.143 Uiso 1 1 calc GR . . . .
H13N H 0.374002 0.758981 0.885924 0.143 Uiso 1 1 calc GR . . . .
H13O H 0.456359 0.764178 0.888219 0.143 Uiso 1 1 calc GR . . . .
O14 O 0.7926(6) 0.7344(5) 0.0332(5) 0.148(3) Uani 1 1 d . U . . .
N137 N 0.8476(4) 0.7093(5) 0.1348(5) 0.089(2) Uani 1 1 d . U . . .
C138 C 0.8165(5) 0.6455(5) 0.1771(6) 0.102(3) Uani 1 1 d . U . . .
H13P H 0.784625 0.642066 0.146995 0.153 Uiso 1 1 calc GR . . . .
H13Q H 0.786678 0.652273 0.218872 0.153 Uiso 1 1 calc GR . . . .
H13R H 0.857297 0.599019 0.194243 0.153 Uiso 1 1 calc GR . . . .
C139 C 0.8344(8) 0.7493(8) 0.0651(8) 0.130(3) Uani 1 1 d . U . . .
H139 H 0.856362 0.790100 0.037630 0.157 Uiso 1 1 calc R . . . .
C140 C 0.8895(6) 0.7336(7) 0.1671(7) 0.122(3) Uani 1 1 d . U . . .
H14A H 0.860242 0.741549 0.208515 0.183 Uiso 1 1 calc GR . . . .
H14B H 0.900228 0.780965 0.131166 0.183 Uiso 1 1 calc GR . . . .
H14C H 0.936678 0.694845 0.183587 0.183 Uiso 1 1 calc GR . . . .
O15 O 0.6840(6) 0.2773(6) 0.3975(7) 0.202(6) Uani 1 1 d . . . . .
N141 N 0.7261(4) 0.3729(5) 0.3156(5) 0.087(2) Uani 1 1 d . . . . .
C142 C 0.7740(6) 0.4219(6) 0.2979(6) 0.100(3) Uani 1 1 d . . . . .
H14D H 0.743357 0.474149 0.284043 0.150 Uiso 1 1 calc GR . . . .
H14E H 0.809093 0.418555 0.257529 0.150 Uiso 1 1 calc GR . . . .
H14F H 0.802104 0.406349 0.340304 0.150 Uiso 1 1 calc GR . . . .
C143 C 0.7203(7) 0.3210(6) 0.3795(7) 0.117(4) Uani 1 1 d . . . . .
H143 H 0.747653 0.317276 0.415912 0.140 Uiso 1 1 calc R . . . .
C144 C 0.6890(6) 0.3817(8) 0.2565(8) 0.137(5) Uani 1 1 d . . . . .
H14G H 0.655377 0.432732 0.236020 0.206 Uiso 1 1 calc GR . . . .
H14H H 0.659892 0.344526 0.274025 0.206 Uiso 1 1 calc GR . . . .
H14I H 0.726294 0.373861 0.219077 0.206 Uiso 1 1 calc GR . . . .
N145 N 0.5641(5) 0.2000(6) 0.3027(5) 0.120(3) Uani 1 1 d . U . . .
O146 O 0.4705(6) 0.1494(7) 0.3292(6) 0.197(4) Uani 1 1 d . U . . .
C147 C 0.6374(6) 0.2136(7) 0.2746(7) 0.131(4) Uani 1 1 d . U . . .
H14J H 0.672219 0.167852 0.271970 0.196 Uiso 1 1 calc GR . . . .
H14K H 0.656331 0.226750 0.306985 0.196 Uiso 1 1 calc GR . . . .
H14L H 0.632920 0.255238 0.226100 0.196 Uiso 1 1 calc GR . . . .
C148 C 0.5490(10) 0.1355(11) 0.3126(9) 0.177(4) Uani 1 1 d . U . . .
H148 H 0.582892 0.091640 0.309347 0.212 Uiso 1 1 calc R . . . .
C149 C 0.5151(7) 0.2602(8) 0.3201(8) 0.169(5) Uani 1 1 d . U . . .
H14M H 0.526281 0.252830 0.367768 0.254 Uiso 1 1 calc GR . . . .
H14N H 0.462964 0.260195 0.320992 0.254 Uiso 1 1 calc GR . . . .
H14O H 0.522733 0.308679 0.283358 0.254 Uiso 1 1 calc GR . . . .
N17 N 0.9570(6) 0.6930(6) 0.3572(6) 0.111(2) Uani 1 1 d . U . . .
C150 C 0.9073(8) 0.7383(7) 0.3890(7) 0.140(4) Uani 1 1 d . U . . .
H15A H 0.875314 0.781746 0.352013 0.209 Uiso 1 1 calc GR . . . .
H15B H 0.935542 0.756074 0.410090 0.209 Uiso 1 1 calc GR . . . .
H15C H 0.876090 0.708835 0.427130 0.209 Uiso 1 1 calc GR . . . .
O16 O 1.0512(7) 0.6325(8) 0.3030(7) 0.215(4) Uani 1 1 d . U . . .
C151 C 0.9431(9) 0.6295(8) 0.3705(9) 0.166(4) Uani 1 1 d . U . . .
H15D H 0.932935 0.602660 0.422687 0.250 Uiso 1 1 calc GR . . . .
H15E H 0.986554 0.597952 0.354404 0.250 Uiso 1 1 calc GR . . . .
H15F H 0.899356 0.640353 0.344362 0.250 Uiso 1 1 calc GR . . . .
C152 C 1.0176(10) 0.7075(12) 0.3202(11) 0.208(5) Uani 1 1 d . U . . .
H152 H 1.037040 0.749364 0.306850 0.249 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag2 C4 2.075(6) . ?
Ag2 C32 2.076(6) . ?
O1 C7 1.210(7) . ?
O2 C10 1.198(7) . ?
O3 C14 1.206(7) . ?
O4 C38 1.208(7) . ?
N1 C6 1.457(7) . ?
N1 C7 1.398(7) . ?
N1 C14 1.400(7) . ?
N2 C9 1.471(7) . ?
N2 C10 1.406(7) . ?
N2 C38 1.407(8) . ?
N3 C4 1.365(8) . ?
N3 C27 1.425(8) . ?
N3 C48 1.374(8) . ?
N4 C4 1.354(8) . ?
N4 C45 1.466(9) . ?
N4 C51 1.370(9) . ?
N5 C29 1.464(8) . ?
N5 C32 1.352(8) . ?
N5 C54 1.367(8) . ?
N6 C32 1.353(8) . ?
N6 C44 1.430(8) . ?
N6 C58 1.393(8) . ?
C1 C3 1.423(8) . ?
C1 C5 1.400(8) . ?
C1 C12 1.404(8) . ?
C2 C3 1.409(8) . ?
C2 C10 1.479(8) . ?
C2 C15 1.382(8) . ?
C3 C20 1.421(8) . ?
C5 C11 1.376(8) . ?
C5 C14 1.484(8) . ?
C6 C21 1.384(8) . ?
C6 C33 1.380(8) . ?
C7 C12 1.494(8) . ?
C8 C9 1.388(8) . ?
C8 C18 1.414(8) . ?
C8 C23 1.480(8) . ?
C9 C26 1.372(8) . ?
C11 C15 1.403(8) . ?
C12 C13 1.375(8) . ?
C13 C24 1.401(8) . ?
C16 C0AA 1.391(8) . ?
C16 C21 1.484(8) . ?
C16 C41 1.399(8) . ?
C0AA C35 1.385(8) . ?
C18 C30 1.380(9) . ?
C19 C27 1.389(9) . ?
C19 C43 1.380(9) . ?
C20 C24 1.355(8) . ?
C20 C38 1.479(8) . ?
C21 C40 1.401(8) . ?
C22 C28 1.382(8) . ?
C22 C29 1.503(8) . ?
C22 C34 1.397(8) . ?
C23 C39 1.391(8) . ?
C23 C47 1.398(9) . ?
C25 C35 1.383(9) . ?
C25 C37 1.381(9) . ?
C25 C45 1.521(8) . ?
C26 C42 1.378(8) . ?
C27 C57 1.386(10) . ?
C28 C39 1.375(8) . ?
C30 C42 1.371(9) . ?
C30 C53 1.512(9) . ?
C31 C33 1.382(8) . ?
C31 C36 1.384(9) . ?
C34 C47 1.377(8) . ?
C36 C40 1.390(8) . ?
C36 C49 1.522(9) . ?
C37 C41 1.395(9) . ?
C43 C55 1.365(10) . ?
C44 C46 1.400(10) . ?
C44 C50 1.387(9) . ?
C46 C56 1.371(11) . ?
C48 C51 1.346(11) . ?
C50 C52 1.366(10) . ?
C52 C59 1.386(12) . ?
C54 C58 1.327(10) . ?
C55 C60 1.384(11) . ?
C56 C59 1.399(12) . ?
C57 C60 1.353(11) . ?
Ag1 C63 2.104(6) . ?
Ag1 C75 2.103(6) . ?
O5 C66 1.205(7) . ?
O6 C70 1.226(7) . ?
O7 C94 1.212(7) . ?
O8 C99 1.225(7) . ?
N7 C63 1.358(8) . ?
N7 C72 1.437(8) . ?
N7 C79 1.389(7) . ?
N8 C75 1.342(8) . ?
N8 C86 1.381(8) . ?
N8 C113 1.451(8) . ?
N9 C66 1.409(7) . ?
N9 C77 1.446(7) . ?
N9 C99 1.396(7) . ?
N10 C70 1.393(7) . ?
N10 C74 1.448(7) . ?
N10 C94 1.410(8) . ?
N11 C73 1.439(8) . ?
N11 C75 1.362(7) . ?
N11 C92 1.382(8) . ?
N12 C63 1.346(8) . ?
N12 C89 1.459(8) . ?
N12 C97 1.383(8) . ?
C61 C62 1.380(8) . ?
C61 C68 1.395(8) . ?
C62 C66 1.483(8) . ?
C62 C67 1.410(8) . ?
C64 C65 1.399(8) . ?
C64 C68 1.378(8) . ?
C64 C70 1.488(8) . ?
C65 C67 1.426(8) . ?
C65 C85 1.413(8) . ?
C67 C76 1.404(8) . ?
C69 C89 1.513(8) . ?
C69 C98 1.402(8) . ?
C69 C115 1.365(9) . ?
C71 C83 1.372(8) . ?
C71 C95 1.395(9) . ?
C71 C113 1.516(8) . ?
C72 C96 1.383(8) . ?
C72 C104 1.388(9) . ?
C73 C103 1.375(9) . ?
C73 C106 1.392(9) . ?
C74 C87 1.389(8) . ?
C74 C93 1.379(8) . ?
C76 C84 1.381(8) . ?
C76 C99 1.478(8) . ?
C77 C78 1.385(8) . ?
C77 C109 1.394(8) . ?
C78 C81 1.490(8) . ?
C78 C101 1.401(8) . ?
C79 C97 1.341(9) . ?
C80 C81 1.391(8) . ?
C80 C83 1.397(8) . ?
C81 C111 1.388(9) . ?
C82 C87 1.493(8) . ?
C82 C90 1.381(9) . ?
C82 C120 1.376(9) . ?
C84 C91 1.399(8) . ?
C85 C91 1.372(8) . ?
C85 C94 1.488(8) . ?
C86 C92 1.326(9) . ?
C87 C102 1.413(8) . ?
C88 C93 1.382(8) . ?
C88 C100 1.388(8) . ?
C90 C98 1.398(9) . ?
C95 C111 1.395(9) . ?
C96 C114 1.376(9) . ?
C100 C102 1.384(8) . ?
C100 C118 1.510(9) . ?
C101 C105 1.371(9) . ?
C103 C116 1.376(10) . ?
C104 C108 1.367(9) . ?
C105 C110 1.392(10) . ?
C105 C117 1.511(9) . ?
C106 C107 1.391(10) . ?
C107 C119 1.374(11) . ?
C108 C112 1.390(10) . ?
C109 C110 1.377(9) . ?
C112 C114 1.375(10) . ?
C115 C120 1.381(9) . ?
C116 C119 1.385(11) . ?
O9 C121 1.243(11) . ?
N13 C121 1.315(12) . ?
N13 C122 1.424(12) . ?
N13 C123 1.483(12) . ?
F1 B1 1.373(9) . ?
F2 B1 1.338(9) . ?
F3 B1 1.297(9) . ?
F4 B1 1.379(10) . ?
F5 B2 1.353(9) . ?
F6 B2 1.369(9) . ?
F7 B2 1.339(10) . ?
F8 B2 1.308(9) . ?
O10 C124 1.211(9) . ?
N14 C124 1.294(9) . ?
N14 C125 1.447(10) . ?
N14 C126 1.436(10) . ?
O11 C128 1.235(9) . ?
C127 C128 1.288(10) . ?
C127 C129 1.444(10) . ?
C127 C130 1.396(12) . ?
O12 C132 1.235(12) . ?
N15 C131 1.495(11) . ?
N15 C132 1.289(11) . ?
N15 C133 1.402(10) . ?
O13 C134 1.222(10) . ?
N16 C134 1.362(11) . ?
N16 C135 1.413(10) . ?
N16 C136 1.460(10) . ?
O14 C139 1.295(15) . ?
N137 C138 1.448(12) . ?
N137 C139 1.324(15) . ?
N137 C140 1.436(13) . ?
O15 C143 1.188(12) . ?
N141 C142 1.446(11) . ?
N141 C143 1.285(13) . ?
N141 C144 1.431(14) . ?
N145 C147 1.459(13) . ?
N145 C148 1.360(17) . ?
N145 C149 1.440(15) . ?
O146 C148 1.422(17) . ?
N17 C150 1.396(13) . ?
N17 C151 1.311(14) . ?
N17 C152 1.291(18) . ?
O16 C152 1.64(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Ag2 C32 174.5(2) . . ?
C7 N1 C6 117.6(5) . . ?
C7 N1 C14 125.7(5) . . ?
C14 N1 C6 116.6(5) . . ?
C10 N2 C9 116.7(5) . . ?
C10 N2 C38 125.3(5) . . ?
C38 N2 C9 117.6(5) . . ?
C4 N3 C27 125.4(5) . . ?
C4 N3 C48 111.9(6) . . ?
C48 N3 C27 122.7(6) . . ?
C4 N4 C45 123.9(6) . . ?
C4 N4 C51 110.8(6) . . ?
C51 N4 C45 125.3(6) . . ?
C32 N5 C29 124.7(5) . . ?
C32 N5 C54 111.5(6) . . ?
C54 N5 C29 123.6(6) . . ?
C32 N6 C44 123.5(5) . . ?
C32 N6 C58 110.2(6) . . ?
C58 N6 C44 126.2(6) . . ?
C5 C1 C3 119.3(5) . . ?
C5 C1 C12 122.0(5) . . ?
C12 C1 C3 118.6(5) . . ?
C3 C2 C10 120.4(5) . . ?
C15 C2 C3 120.5(5) . . ?
C15 C2 C10 119.2(5) . . ?
C2 C3 C1 119.2(5) . . ?
C2 C3 C20 121.6(5) . . ?
C20 C3 C1 119.1(5) . . ?
N3 C4 Ag2 128.1(4) . . ?
N4 C4 Ag2 128.1(5) . . ?
N4 C4 N3 103.7(5) . . ?
C1 C5 C14 119.9(5) . . ?
C11 C5 C1 120.3(5) . . ?
C11 C5 C14 119.8(5) . . ?
C21 C6 N1 120.6(5) . . ?
C33 C6 N1 117.7(5) . . ?
C33 C6 C21 121.7(5) . . ?
O1 C7 N1 121.1(5) . . ?
O1 C7 C12 122.6(5) . . ?
N1 C7 C12 116.4(5) . . ?
C9 C8 C18 115.4(5) . . ?
C9 C8 C23 126.3(5) . . ?
C18 C8 C23 118.2(5) . . ?
C8 C9 N2 118.8(5) . . ?
C26 C9 N2 118.2(5) . . ?
C26 C9 C8 122.9(6) . . ?
O2 C10 N2 120.5(5) . . ?
O2 C10 C2 123.6(5) . . ?
N2 C10 C2 115.9(5) . . ?
C5 C11 C15 121.0(5) . . ?
C1 C12 C7 119.4(5) . . ?
C13 C12 C1 120.5(5) . . ?
C13 C12 C7 120.1(5) . . ?
C12 C13 C24 120.8(6) . . ?
O3 C14 N1 120.9(5) . . ?
O3 C14 C5 122.7(5) . . ?
N1 C14 C5 116.4(5) . . ?
C2 C15 C11 119.7(6) . . ?
C0AA C16 C21 123.7(6) . . ?
C0AA C16 C41 117.0(6) . . ?
C41 C16 C21 119.1(5) . . ?
C35 C0AA C16 121.5(6) . . ?
C30 C18 C8 123.0(6) . . ?
C43 C19 C27 119.1(6) . . ?
C3 C20 C38 119.1(5) . . ?
C24 C20 C3 120.6(5) . . ?
C24 C20 C38 120.3(5) . . ?
C6 C21 C16 124.7(5) . . ?
C6 C21 C40 117.0(5) . . ?
C40 C21 C16 118.2(5) . . ?
C28 C22 C29 121.1(6) . . ?
C28 C22 C34 118.2(6) . . ?
C34 C22 C29 120.7(6) . . ?
C39 C23 C8 123.7(6) . . ?
C39 C23 C47 116.8(6) . . ?
C47 C23 C8 119.3(5) . . ?
C20 C24 C13 120.3(6) . . ?
C35 C25 C45 120.6(6) . . ?
C37 C25 C35 119.4(6) . . ?
C37 C25 C45 119.9(6) . . ?
C9 C26 C42 119.1(6) . . ?
C19 C27 N3 120.6(6) . . ?
C57 C27 N3 119.6(6) . . ?
C57 C27 C19 119.7(7) . . ?
C39 C28 C22 120.7(6) . . ?
N5 C29 C22 112.3(5) . . ?
C18 C30 C53 120.3(6) . . ?
C42 C30 C18 118.1(6) . . ?
C42 C30 C53 121.6(6) . . ?
C33 C31 C36 120.7(6) . . ?
N5 C32 Ag2 130.0(5) . . ?
N5 C32 N6 104.2(5) . . ?
N6 C32 Ag2 125.7(4) . . ?
C6 C33 C31 119.9(6) . . ?
C47 C34 C22 120.7(6) . . ?
C25 C35 C0AA 120.5(6) . . ?
C31 C36 C40 118.2(6) . . ?
C31 C36 C49 121.4(6) . . ?
C40 C36 C49 120.4(6) . . ?
C25 C37 C41 119.7(6) . . ?
O4 C38 N2 120.2(5) . . ?
O4 C38 C20 122.9(6) . . ?
N2 C38 C20 116.8(5) . . ?
C28 C39 C23 122.1(6) . . ?
C36 C40 C21 122.5(6) . . ?
C37 C41 C16 121.7(6) . . ?
C30 C42 C26 121.6(6) . . ?
C55 C43 C19 120.7(7) . . ?
C46 C44 N6 118.1(6) . . ?
C50 C44 N6 122.1(6) . . ?
C50 C44 C46 119.8(7) . . ?
N4 C45 C25 114.9(5) . . ?
C56 C46 C44 119.5(8) . . ?
C34 C47 C23 121.4(6) . . ?
C51 C48 N3 105.5(7) . . ?
C52 C50 C44 120.9(7) . . ?
C48 C51 N4 108.1(6) . . ?
C50 C52 C59 119.3(8) . . ?
C58 C54 N5 107.1(6) . . ?
C43 C55 C60 119.7(8) . . ?
C46 C56 C59 119.8(8) . . ?
C60 C57 C27 120.2(7) . . ?
C54 C58 N6 106.9(6) . . ?
C52 C59 C56 120.5(8) . . ?
C57 C60 C55 120.6(8) . . ?
C75 Ag1 C63 169.6(2) . . ?
C63 N7 C72 125.6(5) . . ?
C63 N7 C79 111.0(5) . . ?
C79 N7 C72 123.3(5) . . ?
C75 N8 C86 111.2(5) . . ?
C75 N8 C113 124.6(5) . . ?
C86 N8 C113 123.9(5) . . ?
C66 N9 C77 115.9(5) . . ?
C99 N9 C66 124.6(5) . . ?
C99 N9 C77 119.5(5) . . ?
C70 N10 C74 117.4(5) . . ?
C70 N10 C94 123.9(5) . . ?
C94 N10 C74 117.9(5) . . ?
C75 N11 C73 125.6(5) . . ?
C75 N11 C92 110.3(5) . . ?
C92 N11 C73 124.0(5) . . ?
C63 N12 C89 125.0(5) . . ?
C63 N12 C97 111.4(5) . . ?
C97 N12 C89 123.4(5) . . ?
C62 C61 C68 120.3(5) . . ?
C61 C62 C66 119.5(5) . . ?
C61 C62 C67 120.9(5) . . ?
C67 C62 C66 119.6(5) . . ?
N7 C63 Ag1 132.6(5) . . ?
N12 C63 Ag1 122.7(5) . . ?
N12 C63 N7 104.3(5) . . ?
C65 C64 C70 119.5(5) . . ?
C68 C64 C65 120.3(5) . . ?
C68 C64 C70 120.3(5) . . ?
C64 C65 C67 120.0(5) . . ?
C64 C65 C85 122.3(5) . . ?
C85 C65 C67 117.7(5) . . ?
O5 C66 N9 120.3(5) . . ?
O5 C66 C62 123.0(5) . . ?
N9 C66 C62 116.6(5) . . ?
C62 C67 C65 118.0(5) . . ?
C76 C67 C62 121.5(5) . . ?
C76 C67 C65 120.5(5) . . ?
C64 C68 C61 120.4(5) . . ?
C98 C69 C89 123.4(5) . . ?
C115 C69 C89 118.6(5) . . ?
C115 C69 C98 118.0(6) . . ?
O6 C70 N10 120.7(5) . . ?
O6 C70 C64 121.8(5) . . ?
N10 C70 C64 117.4(5) . . ?
C83 C71 C95 119.5(6) . . ?
C83 C71 C113 122.5(5) . . ?
C95 C71 C113 118.0(6) . . ?
C96 C72 N7 120.5(6) . . ?
C96 C72 C104 120.4(6) . . ?
C104 C72 N7 119.1(5) . . ?
C103 C73 N11 119.2(6) . . ?
C103 C73 C106 120.8(6) . . ?
C106 C73 N11 120.0(6) . . ?
C87 C74 N10 121.8(5) . . ?
C93 C74 N10 116.7(5) . . ?
C93 C74 C87 121.3(5) . . ?
N8 C75 Ag1 125.7(4) . . ?
N8 C75 N11 104.4(5) . . ?
N11 C75 Ag1 129.7(5) . . ?
C67 C76 C99 119.7(5) . . ?
C84 C76 C67 119.9(5) . . ?
C84 C76 C99 120.4(5) . . ?
C78 C77 N9 120.8(5) . . ?
C78 C77 C109 120.6(6) . . ?
C109 C77 N9 118.6(6) . . ?
C77 C78 C81 123.4(5) . . ?
C77 C78 C101 117.7(6) . . ?
C101 C78 C81 118.9(6) . . ?
C97 C79 N7 106.4(6) . . ?
C81 C80 C83 120.9(6) . . ?
C80 C81 C78 122.1(5) . . ?
C111 C81 C78 119.8(5) . . ?
C111 C81 C80 117.9(6) . . ?
C90 C82 C87 124.1(6) . . ?
C120 C82 C87 118.1(6) . . ?
C120 C82 C90 117.7(6) . . ?
C71 C83 C80 120.6(6) . . ?
C76 C84 C91 120.0(6) . . ?
C65 C85 C94 118.5(5) . . ?
C91 C85 C65 120.8(5) . . ?
C91 C85 C94 120.7(5) . . ?
C92 C86 N8 106.8(6) . . ?
C74 C87 C82 125.4(5) . . ?
C74 C87 C102 116.6(5) . . ?
C102 C87 C82 117.8(5) . . ?
C93 C88 C100 120.8(6) . . ?
N12 C89 C69 113.6(5) . . ?
C82 C90 C98 120.7(6) . . ?
C85 C91 C84 121.0(6) . . ?
C86 C92 N11 107.3(6) . . ?
C74 C93 C88 120.4(5) . . ?
O7 C94 N10 120.7(6) . . ?
O7 C94 C85 121.8(6) . . ?
N10 C94 C85 117.5(5) . . ?
C111 C95 C71 119.5(6) . . ?
C114 C96 C72 119.7(6) . . ?
C79 C97 N12 106.9(6) . . ?
C90 C98 C69 120.6(6) . . ?
O8 C99 N9 119.5(5) . . ?
O8 C99 C76 123.3(6) . . ?
N9 C99 C76 117.2(5) . . ?
C88 C100 C118 120.9(6) . . ?
C102 C100 C88 117.8(6) . . ?
C102 C100 C118 121.3(6) . . ?
C105 C101 C78 122.8(6) . . ?
C100 C102 C87 123.0(6) . . ?
C73 C103 C116 120.0(7) . . ?
C108 C104 C72 119.1(6) . . ?
C101 C105 C110 118.1(6) . . ?
C101 C105 C117 121.0(7) . . ?
C110 C105 C117 120.8(6) . . ?
C107 C106 C73 118.6(7) . . ?
C119 C107 C106 120.3(7) . . ?
C104 C108 C112 121.0(7) . . ?
C110 C109 C77 119.9(6) . . ?
C109 C110 C105 120.9(6) . . ?
C81 C111 C95 121.6(6) . . ?
C114 C112 C108 119.4(7) . . ?
N8 C113 C71 113.0(5) . . ?
C112 C114 C96 120.4(7) . . ?
C69 C115 C120 120.9(6) . . ?
C103 C116 C119 119.7(7) . . ?
C107 C119 C116 120.4(7) . . ?
C82 C120 C115 122.2(7) . . ?
C121 N13 C122 127.6(10) . . ?
C121 N13 C123 115.7(9) . . ?
C122 N13 C123 116.5(10) . . ?
O9 C121 N13 111.7(11) . . ?
F1 B1 F4 103.5(6) . . ?
F2 B1 F1 112.9(6) . . ?
F2 B1 F4 105.0(8) . . ?
F3 B1 F1 113.6(8) . . ?
F3 B1 F2 113.4(6) . . ?
F3 B1 F4 107.4(8) . . ?
F5 B2 F6 106.8(7) . . ?
F7 B2 F5 108.0(7) . . ?
F7 B2 F6 109.5(7) . . ?
F8 B2 F5 105.9(7) . . ?
F8 B2 F6 114.1(7) . . ?
F8 B2 F7 112.2(8) . . ?
C124 N14 C125 124.3(7) . . ?
C124 N14 C126 118.2(7) . . ?
C126 N14 C125 116.9(7) . . ?
O10 C124 N14 128.3(8) . . ?
C128 C127 C129 122.5(7) . . ?
C128 C127 C130 118.3(7) . . ?
C130 C127 C129 119.1(7) . . ?
O11 C128 C127 128.1(8) . . ?
C132 N15 C131 119.7(9) . . ?
C132 N15 C133 123.0(10) . . ?
C133 N15 C131 117.2(8) . . ?
O12 C132 N15 128.1(12) . . ?
C134 N16 C135 118.8(7) . . ?
C134 N16 C136 123.0(8) . . ?
C135 N16 C136 118.0(8) . . ?
O13 C134 N16 124.7(9) . . ?
C139 N137 C138 119.9(11) . . ?
C139 N137 C140 118.2(11) . . ?
C140 N137 C138 121.8(10) . . ?
O14 C139 N137 121.9(14) . . ?
C143 N141 C142 122.4(10) . . ?
C143 N141 C144 121.2(10) . . ?
C144 N141 C142 116.3(9) . . ?
O15 C143 N141 126.2(15) . . ?
C148 N145 C147 121.4(12) . . ?
C148 N145 C149 127.1(13) . . ?
C149 N145 C147 111.4(12) . . ?
N145 C148 O146 103.7(16) . . ?
C151 N17 C150 117.0(12) . . ?
C152 N17 C150 124.1(13) . . ?
C152 N17 C151 118.8(15) . . ?
N17 C152 O16 99.7(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C7 C12 C1 177.4(5) . . . . ?
O1 C7 C12 C13 -1.9(8) . . . . ?
N1 C6 C21 C16 2.2(9) . . . . ?
N1 C6 C21 C40 -179.3(5) . . . . ?
N1 C6 C33 C31 -179.7(5) . . . . ?
N1 C7 C12 C1 -2.4(7) . . . . ?
N1 C7 C12 C13 178.3(5) . . . . ?
N2 C9 C26 C42 176.5(5) . . . . ?
N3 C27 C57 C60 -179.9(7) . . . . ?
N3 C48 C51 N4 1.8(8) . . . . ?
N5 C54 C58 N6 -0.3(9) . . . . ?
N6 C44 C46 C56 176.4(7) . . . . ?
N6 C44 C50 C52 -176.2(6) . . . . ?
C1 C3 C20 C24 -0.3(8) . . . . ?
C1 C3 C20 C38 -179.7(5) . . . . ?
C1 C5 C11 C15 -1.5(8) . . . . ?
C1 C5 C14 O3 176.1(5) . . . . ?
C1 C5 C14 N1 -2.6(8) . . . . ?
C1 C12 C13 C24 0.2(8) . . . . ?
C2 C3 C20 C24 -179.6(5) . . . . ?
C2 C3 C20 C38 1.0(8) . . . . ?
C3 C1 C5 C11 1.0(8) . . . . ?
C3 C1 C5 C14 -177.6(5) . . . . ?
C3 C1 C12 C7 -179.9(5) . . . . ?
C3 C1 C12 C13 -0.6(8) . . . . ?
C3 C2 C10 O2 178.2(6) . . . . ?
C3 C2 C10 N2 -3.0(8) . . . . ?
C3 C2 C15 C11 1.1(8) . . . . ?
C3 C20 C24 C13 -0.1(8) . . . . ?
C3 C20 C38 O4 -176.0(6) . . . . ?
C3 C20 C38 N2 6.1(8) . . . . ?
C4 N3 C27 C19 38.2(9) . . . . ?
C4 N3 C27 C57 -143.5(7) . . . . ?
C4 N3 C48 C51 -1.5(8) . . . . ?
C4 N4 C45 C25 98.5(7) . . . . ?
C4 N4 C51 C48 -1.5(8) . . . . ?
C5 C1 C3 C2 0.6(8) . . . . ?
C5 C1 C3 C20 -178.8(5) . . . . ?
C5 C1 C12 C7 -0.6(8) . . . . ?
C5 C1 C12 C13 178.8(5) . . . . ?
C5 C11 C15 C2 0.5(9) . . . . ?
C6 N1 C7 O1 0.2(8) . . . . ?
C6 N1 C7 C12 180.0(5) . . . . ?
C6 N1 C14 O3 3.7(8) . . . . ?
C6 N1 C14 C5 -177.6(5) . . . . ?
C6 C21 C40 C36 -0.9(10) . . . . ?
C7 N1 C6 C21 76.6(7) . . . . ?
C7 N1 C6 C33 -102.9(6) . . . . ?
C7 N1 C14 O3 -179.2(5) . . . . ?
C7 N1 C14 C5 -0.5(8) . . . . ?
C7 C12 C13 C24 179.5(5) . . . . ?
C8 C9 C26 C42 0.5(10) . . . . ?
C8 C18 C30 C42 0.5(11) . . . . ?
C8 C18 C30 C53 179.5(7) . . . . ?
C8 C23 C39 C28 174.7(6) . . . . ?
C8 C23 C47 C34 -174.5(6) . . . . ?
C9 N2 C10 O2 1.9(8) . . . . ?
C9 N2 C10 C2 -177.0(5) . . . . ?
C9 N2 C38 O4 -2.5(8) . . . . ?
C9 N2 C38 C20 175.4(5) . . . . ?
C9 C8 C18 C30 0.1(10) . . . . ?
C9 C8 C23 C39 48.5(10) . . . . ?
C9 C8 C23 C47 -135.6(7) . . . . ?
C9 C26 C42 C30 0.1(10) . . . . ?
C10 N2 C9 C8 87.5(7) . . . . ?
C10 N2 C9 C26 -88.7(7) . . . . ?
C10 N2 C38 O4 169.5(6) . . . . ?
C10 N2 C38 C20 -12.6(8) . . . . ?
C10 C2 C3 C1 178.1(5) . . . . ?
C10 C2 C3 C20 -2.6(8) . . . . ?
C10 C2 C15 C11 -178.6(5) . . . . ?
C11 C5 C14 O3 -2.5(9) . . . . ?
C11 C5 C14 N1 178.8(5) . . . . ?
C12 C1 C3 C2 179.9(5) . . . . ?
C12 C1 C3 C20 0.6(8) . . . . ?
C12 C1 C5 C11 -178.3(5) . . . . ?
C12 C1 C5 C14 3.1(8) . . . . ?
C12 C13 C24 C20 0.1(9) . . . . ?
C14 N1 C6 C21 -106.1(6) . . . . ?
C14 N1 C6 C33 74.4(7) . . . . ?
C14 N1 C7 O1 -176.9(5) . . . . ?
C14 N1 C7 C12 2.9(8) . . . . ?
C14 C5 C11 C15 177.0(5) . . . . ?
C15 C2 C3 C1 -1.6(8) . . . . ?
C15 C2 C3 C20 177.7(5) . . . . ?
C15 C2 C10 O2 -2.0(9) . . . . ?
C15 C2 C10 N2 176.8(5) . . . . ?
C16 C0AA C35 C25 0.2(10) . . . . ?
C16 C21 C40 C36 177.8(6) . . . . ?
C0AA C16 C21 C6 49.1(9) . . . . ?
C0AA C16 C21 C40 -129.4(7) . . . . ?
C0AA C16 C41 C37 1.8(9) . . . . ?
C18 C8 C9 N2 -176.6(5) . . . . ?
C18 C8 C9 C26 -0.6(9) . . . . ?
C18 C8 C23 C39 -132.9(7) . . . . ?
C18 C8 C23 C47 43.0(9) . . . . ?
C18 C30 C42 C26 -0.6(10) . . . . ?
C19 C27 C57 C60 -1.6(12) . . . . ?
C19 C43 C55 C60 -0.2(12) . . . . ?
C21 C6 C33 C31 0.8(9) . . . . ?
C21 C16 C0AA C35 173.7(6) . . . . ?
C21 C16 C41 C37 -173.6(6) . . . . ?
C22 C28 C39 C23 0.1(10) . . . . ?
C22 C34 C47 C23 -1.1(10) . . . . ?
C23 C8 C9 N2 2.0(9) . . . . ?
C23 C8 C9 C26 178.0(6) . . . . ?
C23 C8 C18 C30 -178.7(6) . . . . ?
C24 C20 C38 O4 4.5(9) . . . . ?
C24 C20 C38 N2 -173.4(5) . . . . ?
C25 C37 C41 C16 -0.9(10) . . . . ?
C27 N3 C4 Ag2 0.0(9) . . . . ?
C27 N3 C4 N4 -179.3(5) . . . . ?
C27 N3 C48 C51 178.4(6) . . . . ?
C27 C19 C43 C55 -1.3(10) . . . . ?
C27 C57 C60 C55 0.1(14) . . . . ?
C28 C22 C29 N5 -101.0(7) . . . . ?
C28 C22 C34 C47 -0.2(10) . . . . ?
C29 N5 C32 Ag2 7.9(9) . . . . ?
C29 N5 C32 N6 -175.5(5) . . . . ?
C29 N5 C54 C58 175.5(6) . . . . ?
C29 C22 C28 C39 -176.9(6) . . . . ?
C29 C22 C34 C47 177.4(6) . . . . ?
C31 C36 C40 C21 0.5(10) . . . . ?
C32 N5 C29 C22 99.4(7) . . . . ?
C32 N5 C54 C58 0.6(9) . . . . ?
C32 N6 C44 C46 -128.3(7) . . . . ?
C32 N6 C44 C50 50.1(9) . . . . ?
C32 N6 C58 C54 -0.1(9) . . . . ?
C33 C6 C21 C16 -178.3(6) . . . . ?
C33 C6 C21 C40 0.2(9) . . . . ?
C33 C31 C36 C40 0.6(10) . . . . ?
C33 C31 C36 C49 -179.8(6) . . . . ?
C34 C22 C28 C39 0.6(9) . . . . ?
C34 C22 C29 N5 81.5(7) . . . . ?
C35 C25 C37 C41 -0.4(10) . . . . ?
C35 C25 C45 N4 -104.3(7) . . . . ?
C36 C31 C33 C6 -1.2(10) . . . . ?
C37 C25 C35 C0AA 0.8(10) . . . . ?
C37 C25 C45 N4 78.4(7) . . . . ?
C38 N2 C9 C8 -99.9(6) . . . . ?
C38 N2 C9 C26 84.0(7) . . . . ?
C38 N2 C10 O2 -170.1(6) . . . . ?
C38 N2 C10 C2 11.0(8) . . . . ?
C38 C20 C24 C13 179.4(5) . . . . ?
C39 C23 C47 C34 1.7(10) . . . . ?
C41 C16 C0AA C35 -1.4(9) . . . . ?
C41 C16 C21 C6 -135.8(7) . . . . ?
C41 C16 C21 C40 45.6(8) . . . . ?
C43 C19 C27 N3 -179.6(6) . . . . ?
C43 C19 C27 C57 2.1(10) . . . . ?
C43 C55 C60 C57 0.8(14) . . . . ?
C44 N6 C32 Ag2 -5.0(9) . . . . ?
C44 N6 C32 N5 178.1(5) . . . . ?
C44 N6 C58 C54 -177.7(6) . . . . ?
C44 C46 C56 C59 -0.6(12) . . . . ?
C44 C50 C52 C59 0.4(11) . . . . ?
C45 N4 C4 Ag2 -1.2(8) . . . . ?
C45 N4 C4 N3 178.1(5) . . . . ?
C45 N4 C51 C48 -179.0(6) . . . . ?
C45 C25 C35 C0AA -176.5(6) . . . . ?
C45 C25 C37 C41 176.8(6) . . . . ?
C46 C44 C50 C52 2.1(11) . . . . ?
C46 C56 C59 C52 3.2(12) . . . . ?
C47 C23 C39 C28 -1.3(9) . . . . ?
C48 N3 C4 Ag2 179.9(5) . . . . ?
C48 N3 C4 N4 0.6(7) . . . . ?
C48 N3 C27 C19 -141.7(7) . . . . ?
C48 N3 C27 C57 36.6(10) . . . . ?
C49 C36 C40 C21 -179.1(6) . . . . ?
C50 C44 C46 C56 -2.0(11) . . . . ?
C50 C52 C59 C56 -3.1(12) . . . . ?
C51 N4 C4 Ag2 -178.7(5) . . . . ?
C51 N4 C4 N3 0.6(7) . . . . ?
C51 N4 C45 C25 -84.4(8) . . . . ?
C53 C30 C42 C26 -179.6(7) . . . . ?
C54 N5 C29 C22 -74.8(8) . . . . ?
C54 N5 C32 Ag2 -177.3(5) . . . . ?
C54 N5 C32 N6 -0.7(7) . . . . ?
C58 N6 C32 Ag2 177.3(5) . . . . ?
C58 N6 C32 N5 0.5(7) . . . . ?
C58 N6 C44 C46 49.0(10) . . . . ?
C58 N6 C44 C50 -132.6(7) . . . . ?
N7 C72 C96 C114 177.9(5) . . . . ?
N7 C72 C104 C108 -179.3(6) . . . . ?
N7 C79 C97 N12 0.8(7) . . . . ?
N8 C86 C92 N11 -1.1(6) . . . . ?
N9 C77 C78 C81 -2.0(9) . . . . ?
N9 C77 C78 C101 176.4(5) . . . . ?
N9 C77 C109 C110 -177.0(5) . . . . ?
N10 C74 C87 C82 -1.3(10) . . . . ?
N10 C74 C87 C102 -177.1(5) . . . . ?
N10 C74 C93 C88 176.9(6) . . . . ?
N11 C73 C103 C116 -177.9(6) . . . . ?
N11 C73 C106 C107 176.3(6) . . . . ?
C61 C62 C66 O5 5.8(8) . . . . ?
C61 C62 C66 N9 -172.1(5) . . . . ?
C61 C62 C67 C65 -1.7(8) . . . . ?
C61 C62 C67 C76 178.5(5) . . . . ?
C62 C61 C68 C64 0.9(8) . . . . ?
C62 C67 C76 C84 175.6(5) . . . . ?
C62 C67 C76 C99 -5.3(8) . . . . ?
C63 N7 C72 C96 -36.8(8) . . . . ?
C63 N7 C72 C104 142.5(6) . . . . ?
C63 N7 C79 C97 -0.8(7) . . . . ?
C63 N12 C89 C69 -91.2(7) . . . . ?
C63 N12 C97 C79 -0.5(7) . . . . ?
C64 C65 C67 C62 3.8(7) . . . . ?
C64 C65 C67 C76 -176.3(5) . . . . ?
C64 C65 C85 C91 179.7(5) . . . . ?
C64 C65 C85 C94 -0.5(8) . . . . ?
C65 C64 C68 C61 1.3(8) . . . . ?
C65 C64 C70 O6 -177.4(5) . . . . ?
C65 C64 C70 N10 1.1(7) . . . . ?
C65 C67 C76 C84 -4.2(8) . . . . ?
C65 C67 C76 C99 174.8(5) . . . . ?
C65 C85 C91 C84 -2.6(9) . . . . ?
C65 C85 C94 O7 -172.4(5) . . . . ?
C65 C85 C94 N10 7.8(8) . . . . ?
C66 N9 C77 C78 -97.7(7) . . . . ?
C66 N9 C77 C109 80.3(7) . . . . ?
C66 N9 C99 O8 -179.3(5) . . . . ?
C66 N9 C99 C76 0.7(8) . . . . ?
C66 C62 C67 C65 177.9(5) . . . . ?
C66 C62 C67 C76 -2.0(8) . . . . ?
C67 C62 C66 O5 -173.8(5) . . . . ?
C67 C62 C66 N9 8.3(7) . . . . ?
C67 C65 C85 C91 -0.4(8) . . . . ?
C67 C65 C85 C94 179.4(5) . . . . ?
C67 C76 C84 C91 1.2(8) . . . . ?
C67 C76 C99 O8 -174.0(5) . . . . ?
C67 C76 C99 N9 6.1(8) . . . . ?
C68 C61 C62 C66 179.8(5) . . . . ?
C68 C61 C62 C67 -0.6(8) . . . . ?
C68 C64 C65 C67 -3.6(8) . . . . ?
C68 C64 C65 C85 176.2(5) . . . . ?
C68 C64 C70 O6 2.3(8) . . . . ?
C68 C64 C70 N10 -179.1(5) . . . . ?
C69 C115 C120 C82 -1.4(11) . . . . ?
C70 N10 C74 C87 102.7(7) . . . . ?
C70 N10 C74 C93 -73.1(7) . . . . ?
C70 N10 C94 O7 169.1(5) . . . . ?
C70 N10 C94 C85 -11.2(8) . . . . ?
C70 C64 C65 C67 176.1(5) . . . . ?
C70 C64 C65 C85 -4.0(8) . . . . ?
C70 C64 C68 C61 -178.4(5) . . . . ?
C71 C95 C111 C81 1.2(11) . . . . ?
C72 N7 C63 Ag1 11.3(8) . . . . ?
C72 N7 C63 N12 -175.8(5) . . . . ?
C72 N7 C79 C97 175.5(5) . . . . ?
C72 C96 C114 C112 1.0(9) . . . . ?
C72 C104 C108 C112 1.8(11) . . . . ?
C73 N11 C75 Ag1 7.7(8) . . . . ?
C73 N11 C75 N8 -177.3(5) . . . . ?
C73 N11 C92 C86 177.8(5) . . . . ?
C73 C103 C116 C119 0.5(10) . . . . ?
C73 C106 C107 C119 2.7(10) . . . . ?
C74 N10 C70 O6 -5.0(8) . . . . ?
C74 N10 C70 C64 176.4(4) . . . . ?
C74 N10 C94 O7 -0.6(8) . . . . ?
C74 N10 C94 C85 179.2(5) . . . . ?
C74 C87 C102 C100 1.5(10) . . . . ?
C75 N8 C86 C92 0.6(7) . . . . ?
C75 N8 C113 C71 -103.8(7) . . . . ?
C75 N11 C73 C103 133.6(6) . . . . ?
C75 N11 C73 C106 -46.8(8) . . . . ?
C75 N11 C92 C86 1.3(7) . . . . ?
C76 C84 C91 C85 2.2(9) . . . . ?
C77 N9 C66 O5 -4.9(8) . . . . ?
C77 N9 C66 C62 173.1(5) . . . . ?
C77 N9 C99 O8 -0.1(8) . . . . ?
C77 N9 C99 C76 179.9(5) . . . . ?
C77 C78 C81 C80 55.3(9) . . . . ?
C77 C78 C81 C111 -129.8(7) . . . . ?
C77 C78 C101 C105 -0.1(10) . . . . ?
C77 C109 C110 C105 1.3(10) . . . . ?
C78 C77 C109 C110 1.1(9) . . . . ?
C78 C81 C111 C95 -175.6(6) . . . . ?
C78 C101 C105 C110 2.3(10) . . . . ?
C78 C101 C105 C117 -174.5(6) . . . . ?
C79 N7 C63 Ag1 -172.5(4) . . . . ?
C79 N7 C63 N12 0.5(6) . . . . ?
C79 N7 C72 C96 147.4(6) . . . . ?
C79 N7 C72 C104 -33.3(8) . . . . ?
C80 C81 C111 C95 -0.5(10) . . . . ?
C81 C78 C101 C105 178.4(6) . . . . ?
C81 C80 C83 C71 0.8(10) . . . . ?
C82 C87 C102 C100 -174.6(6) . . . . ?
C82 C90 C98 C69 0.1(10) . . . . ?
C83 C71 C95 C111 -0.9(10) . . . . ?
C83 C71 C113 N8 13.3(9) . . . . ?
C83 C80 C81 C78 174.5(6) . . . . ?
C83 C80 C81 C111 -0.5(9) . . . . ?
C84 C76 C99 O8 5.0(9) . . . . ?
C84 C76 C99 N9 -174.9(5) . . . . ?
C85 C65 C67 C62 -176.1(5) . . . . ?
C85 C65 C67 C76 3.8(8) . . . . ?
C86 N8 C75 Ag1 175.4(4) . . . . ?
C86 N8 C75 N11 0.2(6) . . . . ?
C86 N8 C113 C71 69.4(8) . . . . ?
C87 C74 C93 C88 1.2(9) . . . . ?
C87 C82 C90 C98 177.3(6) . . . . ?
C87 C82 C120 C115 -176.8(6) . . . . ?
C88 C100 C102 C87 -1.1(10) . . . . ?
C89 N12 C63 Ag1 -10.6(7) . . . . ?
C89 N12 C63 N7 175.6(5) . . . . ?
C89 N12 C97 C79 -176.2(5) . . . . ?
C89 C69 C98 C90 -179.7(6) . . . . ?
C89 C69 C115 C120 -179.6(6) . . . . ?
C90 C82 C87 C74 54.3(10) . . . . ?
C90 C82 C87 C102 -130.0(7) . . . . ?
C90 C82 C120 C115 0.8(10) . . . . ?
C91 C85 C94 O7 7.3(9) . . . . ?
C91 C85 C94 N10 -172.4(5) . . . . ?
C92 N11 C73 C103 -42.4(8) . . . . ?
C92 N11 C73 C106 137.2(6) . . . . ?
C92 N11 C75 Ag1 -175.8(4) . . . . ?
C92 N11 C75 N8 -0.9(6) . . . . ?
C93 C74 C87 C82 174.2(6) . . . . ?
C93 C74 C87 C102 -1.5(9) . . . . ?
C93 C88 C100 C102 0.6(10) . . . . ?
C93 C88 C100 C118 -177.9(6) . . . . ?
C94 N10 C70 O6 -174.7(5) . . . . ?
C94 N10 C70 C64 6.7(8) . . . . ?
C94 N10 C74 C87 -87.0(7) . . . . ?
C94 N10 C74 C93 97.3(6) . . . . ?
C94 C85 C91 C84 177.6(5) . . . . ?
C95 C71 C83 C80 -0.1(10) . . . . ?
C95 C71 C113 N8 -167.8(6) . . . . ?
C96 C72 C104 C108 0.0(10) . . . . ?
C97 N12 C63 Ag1 173.9(4) . . . . ?
C97 N12 C63 N7 0.0(6) . . . . ?
C97 N12 C89 C69 83.9(7) . . . . ?
C98 C69 C89 N12 12.5(9) . . . . ?
C98 C69 C115 C120 1.3(10) . . . . ?
C99 N9 C66 O5 174.4(5) . . . . ?
C99 N9 C66 C62 -7.7(8) . . . . ?
C99 N9 C77 C78 83.0(7) . . . . ?
C99 N9 C77 C109 -98.9(7) . . . . ?
C99 C76 C84 C91 -177.8(5) . . . . ?
C100 C88 C93 C74 -0.7(10) . . . . ?
C101 C78 C81 C80 -123.1(7) . . . . ?
C101 C78 C81 C111 51.8(9) . . . . ?
C101 C105 C110 C109 -2.9(10) . . . . ?
C103 C73 C106 C107 -4.0(9) . . . . ?
C103 C116 C119 C107 -1.9(11) . . . . ?
C104 C72 C96 C114 -1.4(9) . . . . ?
C104 C108 C112 C114 -2.1(11) . . . . ?
C106 C73 C103 C116 2.5(10) . . . . ?
C106 C107 C119 C116 0.2(11) . . . . ?
C108 C112 C114 C96 0.7(10) . . . . ?
C109 C77 C78 C81 180.0(6) . . . . ?
C109 C77 C78 C101 -1.7(9) . . . . ?
C113 N8 C75 Ag1 -10.6(8) . . . . ?
C113 N8 C75 N11 174.2(5) . . . . ?
C113 N8 C86 C92 -173.4(5) . . . . ?
C113 C71 C83 C80 178.9(6) . . . . ?
C113 C71 C95 C111 -179.9(6) . . . . ?
C115 C69 C89 N12 -166.5(6) . . . . ?
C115 C69 C98 C90 -0.7(10) . . . . ?
C117 C105 C110 C109 173.9(6) . . . . ?
C118 C100 C102 C87 177.4(6) . . . . ?
C120 C82 C87 C74 -128.4(7) . . . . ?
C120 C82 C87 C102 47.3(9) . . . . ?
C120 C82 C90 C98 -0.1(10) . . . . ?
C122 N13 C121 O9 -0.1(13) . . . . ?
C123 N13 C121 O9 -175.8(8) . . . . ?
C125 N14 C124 O10 179.4(9) . . . . ?
C126 N14 C124 O10 8.2(13) . . . . ?
C129 C127 C128 O11 174.7(8) . . . . ?
C130 C127 C128 O11 -2.7(14) . . . . ?
C131 N15 C132 O12 0.0(15) . . . . ?
C133 N15 C132 O12 177.0(9) . . . . ?
C135 N16 C134 O13 0.0(14) . . . . ?
C136 N16 C134 O13 174.4(9) . . . . ?
C138 N137 C139 O14 1.8(17) . . . . ?
C140 N137 C139 O14 -174.9(11) . . . . ?
C142 N141 C143 O15 -177.6(10) . . . . ?
C144 N141 C143 O15 -2.0(17) . . . . ?
C147 N145 C148 O146 -171.3(11) . . . . ?
C149 N145 C148 O146 12(2) . . . . ?
C150 N17 C152 O16 177.1(11) . . . . ?
C151 N17 C152 O16 1.9(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C76H54AuBF4N6O4
_database_code_depnum_ccdc_archive 'CCDC 2225603'
loop_
_audit_author_name
_audit_author_address
'YingFeng Han'
;Northwest univeristy
China
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;
_audit_creation_date             2022-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60 H42 Au N6 O4, C16 H10, C3 H7 N O, B F4, 0.5(O)'
_chemical_formula_sum            'C79 H59 Au B F4 N7 O5.50'
_chemical_formula_weight         1478.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2997(3)
_cell_length_b                   26.5107(7)
_cell_length_c                   23.5697(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.4860(10)
_cell_angle_gamma                90
_cell_volume                     7058.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    224(2)
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    2.152
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6435
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0983 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.8635.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41778
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.374
_diffrn_reflns_theta_min         1.892
_diffrn_ambient_temperature      224.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8231
_reflns_number_total             12912
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         12912
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0865P)²+10.7788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C69-C63
 1.43 with sigma of 0.02
 C69-C76
 1.47 with sigma of 0.02
 C75-C76
 1.39 with sigma of 0.02
 F1-F3 \\sim F1-F4 \\sim F2-F3 \\sim F2-F4 \\sim F3-F4
 with sigma of 0.04
 B1-F1 \\sim B1-F2 \\sim B1-F3 \\sim B1-F4
 with sigma of 0.02
 F5-F6 \\sim F5-F7 \\sim F5-F8 \\sim F6-F7 \\sim F6-F8 \\sim F7-F8
 with sigma of 0.04
 B2-F5 \\sim B2-F6 \\sim B2-F7 \\sim B2-F8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C66 \\sim C59: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C71 \\sim C72: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C66 \\sim C70: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C78) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.1
Uiso(B1) = Uiso(B2)
4. Rigid body (RIGU) restrains
 F4, F1, B1, F2, F3, B2, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, N7, C78, C79, O5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: F1(0.6) F2(0.6) F3(0.6) B1(0.6) F4(0.6) F5(0.4) F6(0.4) F7(0.4)
 B2(0.4) F8(0.4) O6(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C17(H17), C18(H18),
 C19(H19), C20(H20), C24(H24), C27(H27), C28(H28), C29(H29), C34(H34), C35(H35),
  C38(H38), C39(H39), C42(H42), C44(H44), C45(H45), C49(H49), C51(H51),
 C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C61(H61), C64(H64), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70),
 C72(H72), C74(H74), C75(H75), C76(H76), C77(H77)
6.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C78(H78A,H78B,H78C), C79(H79A,H79B,
 H79C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.66642(2) 0.24673(2) 0.31783(2) 0.04498(12) Uani 1 1 d . . . . .
O1 O 0.1729(4) 0.15951(17) 0.4811(2) 0.0571(14) Uani 1 1 d . . . . .
O2 O 0.7376(5) 0.33505(18) 0.6076(2) 0.0588(14) Uani 1 1 d . . . . .
O3 O 0.4971(4) 0.09153(17) 0.5691(2) 0.0601(15) Uani 1 1 d . . . . .
O4 O 0.3916(4) 0.40292(16) 0.5395(3) 0.0588(15) Uani 1 1 d . . . . .
N1 N 0.5644(5) 0.36929(19) 0.5727(2) 0.0432(14) Uani 1 1 d . . . . .
N2 N 0.3360(5) 0.12552(18) 0.5242(2) 0.0403(13) Uani 1 1 d . . . . .
N3 N 0.4252(6) 0.2886(2) 0.2795(3) 0.0569(17) Uani 1 1 d . . . . .
C1 C 0.6491(7) 0.4895(3) 0.6447(4) 0.059(2) Uani 1 1 d . . . . .
H1 H 0.650601 0.502883 0.681637 0.071 Uiso 1 1 calc R . . . .
N4 N 0.8852(5) 0.2085(2) 0.3822(3) 0.0511(16) Uani 1 1 d . . . . .
C2 C 0.6483(6) 0.4480(2) 0.5347(3) 0.0452(18) Uani 1 1 d . . . . .
C3 C 0.3155(5) 0.2175(2) 0.5183(3) 0.0360(15) Uani 1 1 d . . . . .
C4 C 0.2674(6) 0.1658(2) 0.5063(3) 0.0440(17) Uani 1 1 d . . . . .
C5 C 0.6116(6) 0.4402(3) 0.6355(3) 0.0530(19) Uani 1 1 d . . . . .
H5 H 0.586792 0.420408 0.666082 0.064 Uiso 1 1 calc R . . . .
C6 C 0.6844(7) 0.5190(3) 0.5997(4) 0.060(2) Uani 1 1 d . . . . .
C7 C 0.6062(6) 0.0996(2) 0.3546(3) 0.0441(17) Uani 1 1 d . . . . .
N5 N 0.7908(5) 0.1468(2) 0.3427(3) 0.0462(15) Uani 1 1 d . . . . .
N6 N 0.5562(6) 0.3467(2) 0.2868(3) 0.0547(16) Uani 1 1 d . . . . .
C8 C 0.6177(7) 0.0537(3) 0.3812(3) 0.0501(19) Uani 1 1 d . . . . .
H8 H 0.683637 0.033239 0.373999 0.060 Uiso 1 1 calc R . . . .
C9 C 0.2967(7) -0.0006(2) 0.4556(3) 0.0513(19) Uani 1 1 d . . . . .
H9 H 0.329710 -0.020417 0.426977 0.062 Uiso 1 1 calc R . . . .
C10 C 0.6107(6) 0.4200(2) 0.5808(3) 0.0443(17) Uani 1 1 d . . . . .
C11 C 0.5092(6) 0.1299(2) 0.3662(3) 0.0473(18) Uani 1 1 d . . . . .
H11 H 0.500579 0.161507 0.348534 0.057 Uiso 1 1 calc R . . . .
C12 C 0.5328(6) 0.0371(2) 0.4186(3) 0.0471(18) Uani 1 1 d . . . . .
H12 H 0.541747 0.005378 0.436114 0.056 Uiso 1 1 calc R . . . .
C13 C 0.4485(6) 0.3658(2) 0.5495(3) 0.0468(18) Uani 1 1 d . . . . .
C14 C 0.6370(7) 0.3285(2) 0.5890(3) 0.0466(18) Uani 1 1 d . . . . .
C15 C 0.4035(6) 0.3139(2) 0.5384(3) 0.0393(16) Uani 1 1 d . . . . .
C16 C 0.4732(6) 0.2716(2) 0.5540(3) 0.0374(15) Uani 1 1 d . . . . .
C17 C 0.6828(7) 0.4982(3) 0.5464(4) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.705981 0.518555 0.515915 0.069 Uiso 1 1 calc R . . . .
C18 C 0.2035(7) 0.0552(3) 0.5419(4) 0.056(2) Uani 1 1 d . . . . .
H18 H 0.173347 0.073863 0.572251 0.068 Uiso 1 1 calc R . . . .
C19 C 0.6975(7) 0.3640(3) 0.4085(3) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.725886 0.331297 0.401411 0.064 Uiso 1 1 calc R . . . .
C20 C 0.3696(9) 0.3331(3) 0.2650(4) 0.072(3) Uani 1 1 d . . . . .
H20 H 0.289717 0.337217 0.253830 0.087 Uiso 1 1 calc R . . . .
C21 C 0.4347(6) 0.0667(2) 0.4305(3) 0.0412(16) Uani 1 1 d . . . . .
C22 C 0.2925(6) 0.0753(2) 0.5100(3) 0.0452(17) Uani 1 1 d . . . . .
C23 C 0.6495(6) 0.4287(2) 0.4757(3) 0.0415(16) Uani 1 1 d . . . . .
C24 C 0.2498(6) 0.2591(2) 0.5022(3) 0.0481(18) Uani 1 1 d . . . . .
H24 H 0.175034 0.254844 0.484430 0.058 Uiso 1 1 calc R . . . .
C25 C 0.3413(6) 0.0472(2) 0.4656(3) 0.0442(17) Uani 1 1 d . . . . .
C26 C 0.6594(7) 0.3938(3) 0.3637(3) 0.0505(19) Uani 1 1 d . . . . .
C27 C 0.6946(6) 0.3813(3) 0.4631(3) 0.0508(19) Uani 1 1 d . . . . .
H27 H 0.723791 0.360755 0.492823 0.061 Uiso 1 1 calc R . . . .
C28 C 0.6006(7) 0.1869(2) 0.5896(4) 0.053(2) Uani 1 1 d . . . . .
H28 H 0.643625 0.158750 0.602750 0.064 Uiso 1 1 calc R . . . .
C29 C 0.1580(7) 0.0075(3) 0.5296(4) 0.058(2) Uani 1 1 d . . . . .
H29 H 0.095569 -0.005487 0.550746 0.070 Uiso 1 1 calc R . . . .
C30 C 0.4459(6) 0.1291(2) 0.5530(3) 0.0450(17) Uani 1 1 d . . . . .
C31 C 0.4264(5) 0.2230(2) 0.5443(3) 0.0361(15) Uani 1 1 d . . . . .
C32 C 0.5411(7) 0.2971(3) 0.2926(3) 0.054(2) Uani 1 1 d . . . . .
C33 C 0.4936(6) 0.1801(2) 0.5625(3) 0.0423(17) Uani 1 1 d . . . . .
C34 C 0.2944(6) 0.3078(2) 0.5122(3) 0.0482(19) Uani 1 1 d . . . . .
H34 H 0.249742 0.336142 0.500980 0.058 Uiso 1 1 calc R . . . .
C35 C 0.6476(6) 0.2361(3) 0.5981(4) 0.053(2) Uani 1 1 d . . . . .
H35 H 0.722417 0.240241 0.615835 0.063 Uiso 1 1 calc R . . . .
C36 C 0.7902(6) 0.1980(3) 0.3469(3) 0.0467(17) Uani 1 1 d . . . . .
C37 C 0.2040(7) -0.0205(3) 0.4867(4) 0.060(2) Uani 1 1 d . . . . .
C38 C 0.6175(7) 0.4419(3) 0.3760(4) 0.057(2) Uani 1 1 d . . . . .
H38 H 0.593157 0.463223 0.346001 0.069 Uiso 1 1 calc R . . . .
C39 C 0.6111(7) 0.4589(3) 0.4307(3) 0.054(2) Uani 1 1 d . . . . .
H39 H 0.580521 0.491135 0.437865 0.065 Uiso 1 1 calc R . . . .
C40 C 0.9243(7) 0.2580(3) 0.3967(4) 0.0508(19) Uani 1 1 d . . . . .
C41 C 0.5838(6) 0.2776(2) 0.5804(3) 0.0416(17) Uani 1 1 d . . . . .
C42 C 0.9416(7) 0.1645(3) 0.3988(4) 0.059(2) Uani 1 1 d . . . . .
H42 H 1.008679 0.161834 0.423070 0.071 Uiso 1 1 calc R . . . .
C43 C 0.3647(7) 0.2407(3) 0.2822(4) 0.061(2) Uani 1 1 d . . . . .
C44 C 0.4515(8) 0.3696(3) 0.2701(4) 0.076(3) Uani 1 1 d . . . . .
H44 H 0.439707 0.404179 0.263372 0.091 Uiso 1 1 calc R . . . .
C45 C 0.4264(6) 0.1134(2) 0.4032(3) 0.0486(18) Uani 1 1 d . . . . .
H45 H 0.361437 0.134332 0.410563 0.058 Uiso 1 1 calc R . . . .
C46 C 0.7204(9) 0.5735(3) 0.6082(4) 0.086(3) Uani 1 1 d . . . . .
H46A H 0.756302 0.577618 0.645719 0.129 Uiso 1 1 calc GR . . . .
H46B H 0.650981 0.594905 0.604527 0.129 Uiso 1 1 calc GR . . . .
H46C H 0.776877 0.582885 0.579762 0.129 Uiso 1 1 calc GR . . . .
C47 C 0.6630(7) 0.3743(3) 0.3032(3) 0.059(2) Uani 1 1 d . . . . .
H47A H 0.672839 0.402772 0.277297 0.071 Uiso 1 1 calc R . . . .
H47B H 0.731667 0.352008 0.299566 0.071 Uiso 1 1 calc R . . . .
C48 C 0.6977(7) 0.1174(3) 0.3136(3) 0.0512(19) Uani 1 1 d . . . . .
H48A H 0.733099 0.088205 0.295126 0.061 Uiso 1 1 calc R . . . .
H48B H 0.659241 0.138283 0.284175 0.061 Uiso 1 1 calc R . . . .
C49 C 0.8821(6) 0.1260(3) 0.3738(4) 0.058(2) Uani 1 1 d . . . . .
H49 H 0.900065 0.091534 0.377122 0.070 Uiso 1 1 calc R . . . .
C50 C 0.1614(9) -0.0742(3) 0.4732(4) 0.087(3) Uani 1 1 d . . . . .
H50A H 0.227423 -0.097464 0.477074 0.130 Uiso 1 1 calc GR . . . .
H50B H 0.129604 -0.075445 0.434562 0.130 Uiso 1 1 calc GR . . . .
H50C H 0.100283 -0.083716 0.499255 0.130 Uiso 1 1 calc GR . . . .
C51 C 0.9310(8) 0.2707(3) 0.4530(4) 0.065(2) Uani 1 1 d . . . . .
H51 H 0.909181 0.247584 0.481061 0.078 Uiso 1 1 calc R . . . .
C52 C 0.9709(8) 0.3189(4) 0.4675(5) 0.080(3) Uani 1 1 d . . . . .
H52 H 0.974066 0.329150 0.505679 0.096 Uiso 1 1 calc R . . . .
C53 C 1.0061(8) 0.3515(4) 0.4249(6) 0.089(3) Uani 1 1 d . . . . .
H53 H 1.034538 0.383764 0.434743 0.107 Uiso 1 1 calc R . . . .
C54 C 0.0697(9) 0.2711(4) 0.6263(4) 0.083(3) Uani 1 1 d . . . . .
C55 C 0.3871(10) 0.2032(3) 0.2436(4) 0.081(3) Uani 1 1 d . . . . .
H55 H 0.443968 0.208302 0.215771 0.098 Uiso 1 1 calc R . . . .
C56 C -0.0283(11) 0.2466(4) 0.6058(5) 0.099(4) Uani 1 1 d . . . . .
H56 H -0.093632 0.264380 0.590510 0.118 Uiso 1 1 calc R . . . .
C57 C 0.0619(12) 0.1639(5) 0.6304(5) 0.103(4) Uani 1 1 d . . . . .
H57 H 0.055646 0.128557 0.632701 0.123 Uiso 1 1 calc R . . . .
C58 C 0.1710(11) 0.3493(5) 0.6466(5) 0.103(4) Uani 1 1 d . . . . .
H58 H 0.172753 0.384674 0.644393 0.123 Uiso 1 1 calc R . . . .
C59 C 0.2194(9) 0.1888(5) 0.3237(6) 0.112(4) Uani 1 1 d . U . . .
H59 H 0.161401 0.183604 0.350945 0.134 Uiso 1 1 calc R . . . .
C60 C -0.0280(12) 0.1934(5) 0.6085(6) 0.118(4) Uani 1 1 d . . . . .
H60 H -0.095613 0.176718 0.593981 0.141 Uiso 1 1 calc R . . . .
C61 C 0.9578(7) 0.2906(3) 0.3562(4) 0.068(2) Uani 1 1 d . . . . .
H61 H 0.952009 0.280596 0.317990 0.082 Uiso 1 1 calc R . . . .
C62 C 0.1703(10) 0.2433(4) 0.6492(4) 0.079(3) Uani 1 1 d . . . . .
C63 C 0.2690(10) 0.3224(5) 0.6701(4) 0.082(3) Uani 1 1 d D . . . .
C64 C 0.2798(10) 0.2344(4) 0.3232(6) 0.099(4) Uani 1 1 d . . . . .
H64 H 0.263806 0.260016 0.349542 0.119 Uiso 1 1 calc R . . . .
C65 C 0.2684(9) 0.2690(5) 0.6692(4) 0.076(3) Uani 1 1 d . . . . .
C66 C 0.2424(10) 0.1505(5) 0.2848(6) 0.110(4) Uani 1 1 d . U . . .
H66 H 0.200088 0.119990 0.285901 0.132 Uiso 1 1 calc R . . . .
C67 C 0.0798(11) 0.3247(4) 0.6283(5) 0.091(3) Uani 1 1 d . . . . .
H67 H 0.014174 0.343585 0.615225 0.110 Uiso 1 1 calc R . . . .
C68 C 1.0002(9) 0.3378(4) 0.3691(5) 0.096(4) Uani 1 1 d . . . . .
H68 H 1.024325 0.359939 0.340501 0.115 Uiso 1 1 calc R . . . .
C69 C 0.3679(11) 0.3472(5) 0.6919(5) 0.109(4) Uani 1 1 d D . . . .
H69 H 0.370545 0.382669 0.692624 0.131 Uiso 1 1 calc R . . . .
C70 C 0.3254(11) 0.1576(4) 0.2458(6) 0.109(4) Uani 1 1 d . U . . .
H70 H 0.342049 0.131780 0.219871 0.131 Uiso 1 1 calc R . . . .
C71 C 0.3683(13) 0.2419(5) 0.6913(5) 0.098(4) Uani 1 1 d . U . . .
C72 C 0.3690(14) 0.1877(7) 0.6913(5) 0.117(5) Uani 1 1 d . U . . .
H72 H 0.435934 0.169461 0.703964 0.140 Uiso 1 1 calc R . . . .
C73 C 0.1621(12) 0.1895(4) 0.6488(4) 0.086(3) Uani 1 1 d . . . . .
C74 C 0.2645(15) 0.1628(5) 0.6713(5) 0.113(4) Uani 1 1 d . . . . .
H74 H 0.261845 0.127383 0.672887 0.135 Uiso 1 1 calc R . . . .
C75 C 0.4665(12) 0.2678(5) 0.7116(5) 0.101(4) Uani 1 1 d D U . . .
H75 H 0.534579 0.250398 0.724291 0.122 Uiso 1 1 calc R . . . .
C76 C 0.4628(12) 0.3192(5) 0.7128(6) 0.116(4) Uani 1 1 d D U . . .
H76 H 0.528293 0.336485 0.728628 0.140 Uiso 1 1 calc R . . . .
N7 N 0.4061(11) -0.0370(4) 0.2799(5) 0.132(3) Uani 1 1 d . U . . .
O5 O 0.3835(9) -0.1210(4) 0.2714(6) 0.184(5) Uani 1 1 d . U . . .
C77 C 0.3396(14) -0.0778(5) 0.2819(7) 0.141(4) Uani 1 1 d . U . . .
H77 H 0.259378 -0.074972 0.291148 0.170 Uiso 1 1 calc R . . . .
C78 C 0.3413(13) 0.0113(5) 0.2893(6) 0.156(5) Uani 1 1 d . U . . .
H78A H 0.373208 0.027736 0.323154 0.235 Uiso 1 1 calc GR . . . .
H78B H 0.257884 0.004223 0.294110 0.235 Uiso 1 1 calc GR . . . .
H78C H 0.350567 0.033270 0.256842 0.235 Uiso 1 1 calc GR . . . .
C79 C 0.5313(15) -0.0439(6) 0.2747(10) 0.228(10) Uani 1 1 d . U . . .
H79A H 0.546130 -0.075169 0.254773 0.341 Uiso 1 1 calc GR . . . .
H79B H 0.568627 -0.045288 0.312242 0.341 Uiso 1 1 calc GR . . . .
H79C H 0.563905 -0.015912 0.253706 0.341 Uiso 1 1 calc GR . . . .
F1 F 1.0034(13) -0.0213(5) 0.2586(7) 0.147(5) Uiso 0.6 1 d D U P A 1
F2 F 0.9137(13) 0.0124(5) 0.3362(6) 0.152(5) Uiso 0.6 1 d D U P A 1
F3 F 0.9902(14) 0.0549(6) 0.2732(7) 0.187(7) Uiso 0.6 1 d D U P A 1
B1 B 0.9475(19) 0.0119(7) 0.2854(8) 0.35(3) Uiso 0.6 1 d D U P A 1
F4 F 0.849(2) 0.0065(8) 0.2600(9) 0.256(11) Uiso 0.6 1 d D U P A 1
F5 F 1.0019(18) 0.0184(7) 0.3473(9) 0.145(7) Uiso 0.4 1 d D U P B 2
F6 F 1.0704(15) -0.0203(6) 0.2823(8) 0.112(5) Uiso 0.4 1 d D U P B 2
F7 F 0.892(2) -0.0400(9) 0.3069(11) 0.202(10) Uiso 0.4 1 d D U P B 2
B2 B 0.9680(18) -0.0031(9) 0.2991(10) 0.35(3) Uiso 0.4 1 d D U P B 2
F8 F 0.917(3) 0.0277(14) 0.2617(14) 0.31(2) Uiso 0.4 1 d D U P B 2
O6 O 1.0360(18) 0.4678(7) 0.5910(12) 0.213(13) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C32 2.024(8) . ?
Au1 C36 2.012(7) . ?
O1 C4 1.221(8) . ?
O2 C14 1.220(8) . ?
O3 C30 1.207(8) . ?
O4 C13 1.196(8) . ?
N1 C10 1.453(8) . ?
N1 C13 1.409(9) . ?
N1 C14 1.406(9) . ?
N2 C4 1.378(8) . ?
N2 C22 1.456(8) . ?
N2 C30 1.403(9) . ?
N3 C20 1.376(10) . ?
N3 C32 1.356(9) . ?
N3 C43 1.445(10) . ?
C1 C5 1.390(9) . ?
C1 C6 1.385(11) . ?
N4 C36 1.369(9) . ?
N4 C40 1.424(9) . ?
N4 C42 1.381(9) . ?
C2 C10 1.393(10) . ?
C2 C17 1.412(9) . ?
C2 C23 1.482(9) . ?
C3 C4 1.498(9) . ?
C3 C24 1.378(9) . ?
C3 C31 1.388(9) . ?
C5 C10 1.395(10) . ?
C6 C17 1.372(11) . ?
C6 C46 1.512(10) . ?
C7 C8 1.374(9) . ?
C7 C11 1.390(9) . ?
C7 C48 1.509(10) . ?
N5 C36 1.361(8) . ?
N5 C48 1.465(9) . ?
N5 C49 1.366(9) . ?
N6 C32 1.335(9) . ?
N6 C44 1.378(10) . ?
N6 C47 1.454(10) . ?
C8 C12 1.392(10) . ?
C9 C25 1.382(9) . ?
C9 C37 1.396(10) . ?
C11 C45 1.367(10) . ?
C12 C21 1.393(9) . ?
C13 C15 1.486(9) . ?
C14 C41 1.488(9) . ?
C15 C16 1.414(9) . ?
C15 C34 1.374(9) . ?
C16 C31 1.409(9) . ?
C16 C41 1.391(9) . ?
C18 C22 1.379(10) . ?
C18 C29 1.394(10) . ?
C19 C26 1.379(10) . ?
C19 C27 1.369(10) . ?
C20 C44 1.341(12) . ?
C21 C25 1.454(9) . ?
C21 C45 1.398(9) . ?
C22 C25 1.407(10) . ?
C23 C27 1.390(9) . ?
C23 C39 1.389(10) . ?
C24 C34 1.404(9) . ?
C26 C38 1.394(10) . ?
C26 C47 1.518(10) . ?
C28 C33 1.364(9) . ?
C28 C35 1.419(9) . ?
C29 C37 1.366(11) . ?
C30 C33 1.473(9) . ?
C31 C33 1.427(9) . ?
C35 C41 1.374(9) . ?
C37 C50 1.535(10) . ?
C38 C39 1.370(10) . ?
C40 C51 1.368(11) . ?
C40 C61 1.349(11) . ?
C42 C49 1.348(11) . ?
C43 C55 1.375(12) . ?
C43 C64 1.389(14) . ?
C51 C52 1.394(12) . ?
C52 C53 1.393(14) . ?
C53 C68 1.363(14) . ?
C54 C56 1.361(15) . ?
C54 C62 1.447(15) . ?
C54 C67 1.427(14) . ?
C55 C70 1.398(13) . ?
C56 C60 1.410(14) . ?
C57 C60 1.373(16) . ?
C57 C73 1.381(15) . ?
C58 C63 1.418(15) . ?
C58 C67 1.285(15) . ?
C59 C64 1.388(15) . ?
C59 C66 1.398(17) . ?
C61 C68 1.372(12) . ?
C62 C65 1.374(15) . ?
C62 C73 1.429(13) . ?
C63 C65 1.416(15) . ?
C63 C69 1.385(13) . ?
C65 C71 1.425(18) . ?
C66 C70 1.343(16) . ?
C69 C76 1.385(13) . ?
C71 C72 1.436(17) . ?
C71 C75 1.380(17) . ?
C72 C74 1.423(19) . ?
C73 C74 1.446(17) . ?
C75 C76 1.362(12) . ?
N7 C77 1.319(15) . ?
N7 C78 1.494(15) . ?
N7 C79 1.435(17) . ?
O5 C77 1.275(15) . ?
F1 B1 1.262(15) . ?
F2 B1 1.265(15) . ?
F3 B1 1.275(16) . ?
B1 F4 1.262(17) . ?
F5 B2 1.319(19) . ?
F6 B2 1.315(19) . ?
F7 B2 1.316(19) . ?
B2 F8 1.321(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 Au1 C32 177.1(3) . . ?
C13 N1 C10 116.1(5) . . ?
C14 N1 C10 118.1(6) . . ?
C14 N1 C13 125.8(5) . . ?
C4 N2 C22 117.0(5) . . ?
C4 N2 C30 125.4(5) . . ?
C30 N2 C22 117.5(5) . . ?
C20 N3 C43 123.5(7) . . ?
C32 N3 C20 110.3(7) . . ?
C32 N3 C43 126.2(6) . . ?
C6 C1 C5 120.3(8) . . ?
C36 N4 C40 124.5(6) . . ?
C36 N4 C42 110.5(6) . . ?
C42 N4 C40 124.9(7) . . ?
C10 C2 C17 116.0(7) . . ?
C10 C2 C23 123.9(6) . . ?
C17 C2 C23 120.0(7) . . ?
C24 C3 C4 119.3(6) . . ?
C24 C3 C31 120.7(6) . . ?
C31 C3 C4 120.0(6) . . ?
O1 C4 N2 121.5(6) . . ?
O1 C4 C3 121.7(6) . . ?
N2 C4 C3 116.9(6) . . ?
C1 C5 C10 120.0(7) . . ?
C1 C6 C46 121.3(8) . . ?
C17 C6 C1 118.5(7) . . ?
C17 C6 C46 120.1(8) . . ?
C8 C7 C11 119.2(7) . . ?
C8 C7 C48 120.7(7) . . ?
C11 C7 C48 120.1(6) . . ?
C36 N5 C48 124.0(6) . . ?
C36 N5 C49 111.6(6) . . ?
C49 N5 C48 124.1(6) . . ?
C32 N6 C44 110.6(7) . . ?
C32 N6 C47 125.1(7) . . ?
C44 N6 C47 123.8(7) . . ?
C7 C8 C12 120.7(7) . . ?
C25 C9 C37 122.1(7) . . ?
C2 C10 N1 120.4(6) . . ?
C2 C10 C5 121.4(6) . . ?
C5 C10 N1 118.1(6) . . ?
C45 C11 C7 119.8(6) . . ?
C8 C12 C21 120.9(6) . . ?
O4 C13 N1 120.8(6) . . ?
O4 C13 C15 123.2(7) . . ?
N1 C13 C15 116.0(6) . . ?
O2 C14 N1 121.3(6) . . ?
O2 C14 C41 123.2(6) . . ?
N1 C14 C41 115.5(6) . . ?
C16 C15 C13 120.2(6) . . ?
C34 C15 C13 119.2(6) . . ?
C34 C15 C16 120.6(6) . . ?
C31 C16 C15 118.6(6) . . ?
C41 C16 C15 120.9(6) . . ?
C41 C16 C31 120.4(6) . . ?
C6 C17 C2 123.7(7) . . ?
C22 C18 C29 120.4(7) . . ?
C27 C19 C26 120.9(7) . . ?
C44 C20 N3 106.6(8) . . ?
C12 C21 C25 120.4(6) . . ?
C12 C21 C45 116.8(6) . . ?
C45 C21 C25 122.5(6) . . ?
C18 C22 N2 118.3(6) . . ?
C18 C22 C25 120.4(6) . . ?
C25 C22 N2 121.3(6) . . ?
C27 C23 C2 121.6(7) . . ?
C39 C23 C2 120.4(6) . . ?
C39 C23 C27 117.8(7) . . ?
C3 C24 C34 120.1(7) . . ?
C9 C25 C21 119.8(7) . . ?
C9 C25 C22 117.7(6) . . ?
C22 C25 C21 122.5(6) . . ?
C19 C26 C38 117.8(7) . . ?
C19 C26 C47 120.5(6) . . ?
C38 C26 C47 121.7(7) . . ?
C19 C27 C23 121.4(7) . . ?
C33 C28 C35 120.7(6) . . ?
C37 C29 C18 120.1(7) . . ?
O3 C30 N2 120.6(6) . . ?
O3 C30 C33 122.7(7) . . ?
N2 C30 C33 116.8(6) . . ?
C3 C31 C16 120.0(6) . . ?
C3 C31 C33 121.0(6) . . ?
C16 C31 C33 119.0(6) . . ?
N3 C32 Au1 128.4(6) . . ?
N6 C32 Au1 126.2(6) . . ?
N6 C32 N3 105.4(7) . . ?
C28 C33 C30 120.6(6) . . ?
C28 C33 C31 119.6(6) . . ?
C31 C33 C30 119.9(6) . . ?
C15 C34 C24 119.9(6) . . ?
C41 C35 C28 120.1(7) . . ?
N4 C36 Au1 127.2(5) . . ?
N5 C36 Au1 128.3(5) . . ?
N5 C36 N4 104.0(6) . . ?
C9 C37 C50 118.4(8) . . ?
C29 C37 C9 119.2(7) . . ?
C29 C37 C50 122.3(7) . . ?
C39 C38 C26 121.5(8) . . ?
C38 C39 C23 120.5(7) . . ?
C51 C40 N4 118.0(7) . . ?
C61 C40 N4 120.8(8) . . ?
C61 C40 C51 121.2(8) . . ?
C16 C41 C14 121.3(6) . . ?
C35 C41 C14 118.5(7) . . ?
C35 C41 C16 120.2(6) . . ?
C49 C42 N4 107.0(7) . . ?
C55 C43 N3 120.7(8) . . ?
C55 C43 C64 121.1(10) . . ?
C64 C43 N3 118.2(9) . . ?
C20 C44 N6 107.1(7) . . ?
C11 C45 C21 122.5(6) . . ?
N6 C47 C26 112.2(6) . . ?
N5 C48 C7 111.2(6) . . ?
C42 C49 N5 106.9(7) . . ?
C40 C51 C52 118.3(9) . . ?
C53 C52 C51 119.3(10) . . ?
C68 C53 C52 121.4(9) . . ?
C56 C54 C62 120.9(11) . . ?
C56 C54 C67 123.4(12) . . ?
C67 C54 C62 115.7(10) . . ?
C43 C55 C70 120.0(11) . . ?
C54 C56 C60 117.3(13) . . ?
C60 C57 C73 115.4(12) . . ?
C67 C58 C63 119.2(12) . . ?
C64 C59 C66 121.9(12) . . ?
C57 C60 C56 126.0(13) . . ?
C40 C61 C68 122.1(10) . . ?
C65 C62 C54 119.6(10) . . ?
C65 C62 C73 123.3(12) . . ?
C73 C62 C54 117.1(11) . . ?
C65 C63 C58 119.6(10) . . ?
C69 C63 C58 121.4(12) . . ?
C69 C63 C65 119.0(12) . . ?
C59 C64 C43 117.3(12) . . ?
C62 C65 C63 120.3(11) . . ?
C62 C65 C71 120.0(13) . . ?
C63 C65 C71 119.6(12) . . ?
C70 C66 C59 119.4(13) . . ?
C58 C67 C54 125.4(12) . . ?
C53 C68 C61 117.7(10) . . ?
C63 C69 C76 119.1(13) . . ?
C66 C70 C55 120.3(13) . . ?
C65 C71 C72 120.6(14) . . ?
C75 C71 C65 119.8(13) . . ?
C75 C71 C72 119.6(14) . . ?
C74 C72 C71 117.4(14) . . ?
C57 C73 C62 123.1(12) . . ?
C57 C73 C74 121.1(13) . . ?
C62 C73 C74 115.8(12) . . ?
C72 C74 C73 122.9(13) . . ?
C76 C75 C71 118.7(14) . . ?
C75 C76 C69 123.6(14) . . ?
C77 N7 C78 114.5(14) . . ?
C77 N7 C79 117.5(13) . . ?
C79 N7 C78 127.7(12) . . ?
O5 C77 N7 120.3(16) . . ?
F1 B1 F2 130(2) . . ?
F1 B1 F3 108.3(15) . . ?
F2 B1 F3 109.2(15) . . ?
F4 B1 F1 97.5(16) . . ?
F4 B1 F2 99.6(16) . . ?
F4 B1 F3 109(2) . . ?
F5 B2 F8 115(2) . . ?
F6 B2 F5 99.8(16) . . ?
F6 B2 F7 111.3(18) . . ?
F6 B2 F8 113(2) . . ?
F7 B2 F5 112.1(18) . . ?
F7 B2 F8 106.3(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C70H52AuBF4N6O4
_database_code_depnum_ccdc_archive 'CCDC 2225604'
loop_
_audit_author_name
_audit_author_address
'YingFeng Han'
;Northwest univeristy
China
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;
_audit_creation_date             2022-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C60 H42 Au N6 O4), 2(B F4), 4(C2 H3 N), 2.5(C10 H8)'
_chemical_formula_sum            'C153 H116 Au2 B2 F8 N16 O8'
_chemical_formula_weight         2874.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.991(4)
_cell_length_b                   21.435(6)
_cell_length_c                   21.946(5)
_cell_angle_alpha                89.388(8)
_cell_angle_beta                 76.692(8)
_cell_angle_gamma                70.171(8)
_cell_volume                     6868(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    228(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    2.208
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5558
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            100952
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.102
_diffrn_reflns_theta_max         25.102
_diffrn_reflns_theta_min         1.871
_diffrn_ambient_temperature      228.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15167
_reflns_number_total             24110
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.900
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1710
_refine_ls_number_reflns         24110
_refine_ls_number_restraints     213
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²+16.7569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1889
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C79-C136
 1.37 with sigma of 0.02
 C81-C69 = C89-C114
 1.53 with sigma of 0.02
 F6-F8 \\sim F6-F5 \\sim F6-F7 \\sim F8-F5 \\sim F8-F7 \\sim F5-F7
 with sigma of 0.04
 B2-F6 \\sim B2-F8 \\sim B2-F5 \\sim B2-F7
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N16, C137, C146
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F5, F6, B2, F8, F7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C149, C79, C136, C138, C139, H136, C144, C131, C148, H139, C143, H144, H131,
 H148, C150, H149, H143, H150
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C127, C93, C102, C125, C126, C115, C145, H125, C153, H126, C128, H115, H145,
 C152, H153, H128, H127, H152
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C80(H80A,H80B), C83(H83A,H83B), C108(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C19(H19), C25(H25), C28(H28), C29(H29), C32(H32), C35(H35),
 C36(H36), C39(H39), C41(H41), C43(H43), C44(H44), C47(H47), C48(H48), C53(H53),
  C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C63(H63), C64(H64),
 C65(H65), C66(H66), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75),
  C77(H77), C78(H78), C82(H82), C84(H84), C86(H86), C87(H87), C90(H90),
 C91(H91), C92(H92), C94(H94), C95(H95), C96(H96), C97(H97), C98(H98), C99(H99),
  C103(H103), C104(H104), C105(H105), C106(H106), C109(H109), C110(H110),
 C111(H111), C112(H112), C113(H113), C115(H115), C116(H116), C117(H117),
 C119(H119), C120(H120), C121(H121), C122(H122), C124(H124), C125(H125),
 C126(H126), C127(H127), C128(H128), C129(H129), C130(H130), C131(H131),
 C132(H132), C133(H133), C136(H136), C139(H139), C141(H141), C142(H142),
 C143(H143), C144(H144), C145(H145), C147(H147), C148(H148), C149(H149),
 C150(H150), C152(H152), C153(H153)
4.c Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C88(H88A,H88B,H88C), C100(H10C,H10D,H10E), C114(H11A,
 H11B,H11C), C134(H13A,H13B,H13C), C140(H14A,H14B,H14C), C146(H14D,H14E,H14F),
 C151(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.42673(3) 0.62135(2) 0.94251(2) 0.04392(12) Uani 1 1 d . . . . .
Au2 Au 0.42522(3) 0.91831(2) 0.43933(2) 0.04587(12) Uani 1 1 d . . . . .
O1 O 0.7515(5) 0.8262(3) 0.8636(3) 0.0573(17) Uani 1 1 d . . . . .
O2 O 0.7417(4) 0.5477(3) 0.3603(3) 0.0516(16) Uani 1 1 d . . . . .
O3 O 0.3738(4) 0.6092(4) 0.6297(3) 0.0637(19) Uani 1 1 d . . . . .
O4 O 0.5699(5) 0.9190(3) 0.7309(3) 0.0637(18) Uani 1 1 d . . . . .
O5 O 0.3716(5) 0.9552(4) 1.1225(3) 0.0662(19) Uani 1 1 d . . . . .
O6 O 0.5499(4) 0.5438(4) 0.2385(3) 0.0617(18) Uani 1 1 d . . . . .
N1 N 0.2740(5) 0.6347(3) 0.5662(3) 0.0402(16) Uani 1 1 d . . . . .
O7 O 0.1749(5) 0.6507(4) 0.5028(3) 0.0665(19) Uani 1 1 d . . . . .
N2 N 0.3325(5) 0.9471(3) 0.3297(3) 0.0452(17) Uani 1 1 d . . . . .
N3 N 0.3228(6) 0.6503(4) 0.8394(4) 0.056(2) Uani 1 1 d . . . . .
N4 N 0.4789(5) 0.9026(4) 0.2963(3) 0.0497(19) Uani 1 1 d . . . . .
N5 N 0.4673(6) 0.6124(4) 0.7998(3) 0.055(2) Uani 1 1 d . . . . .
N6 N 0.5265(6) 0.5774(3) 1.0478(3) 0.0490(19) Uani 1 1 d . . . . .
C1 C 0.4240(6) 0.5940(4) 0.4600(4) 0.0368(19) Uani 1 1 d . . . . .
N7 N 0.5125(6) 0.9137(4) 0.5512(3) 0.053(2) Uani 1 1 d . . . . .
N8 N 0.2763(5) 0.9787(3) 1.0553(3) 0.0462(18) Uani 1 1 d . . . . .
N9 N 0.6442(5) 0.5516(3) 0.2987(3) 0.0433(17) Uani 1 1 d . . . . .
N10 N 0.3813(6) 0.6289(3) 1.0841(3) 0.051(2) Uani 1 1 d . . . . .
O8 O 0.1828(5) 1.0098(4) 0.9896(3) 0.078(2) Uani 1 1 d . . . . .
N11 N 0.6593(5) 0.8678(3) 0.7967(3) 0.0469(18) Uani 1 1 d . . . . .
N12 N 0.3660(6) 0.9400(4) 0.5810(3) 0.055(2) Uani 1 1 d . . . . .
C2 C 0.4104(7) 0.9223(4) 0.3491(4) 0.050(2) Uani 1 1 d . . . . .
C3 C 0.4476(7) 0.6097(4) 1.0300(4) 0.046(2) Uani 1 1 d . . . . .
C4 C 0.4051(7) 0.6284(4) 0.8563(4) 0.051(2) Uani 1 1 d . . . . .
C5 C 0.4409(6) 0.5946(4) 0.5208(3) 0.0386(19) Uani 1 1 d . . . . .
C6 C 0.5963(7) 0.8875(4) 0.9112(4) 0.047(2) Uani 1 1 d . . . . .
C7 C 0.3336(6) 0.6095(4) 0.4515(4) 0.043(2) Uani 1 1 d . . . . .
C8 C 0.4976(6) 0.5764(4) 0.4070(4) 0.0380(19) Uani 1 1 d . . . . .
C9 C 0.6750(7) 0.8585(4) 0.8566(4) 0.045(2) Uani 1 1 d . . . . .
C10 C 0.5075(6) 0.9190(4) 0.9012(4) 0.044(2) Uani 1 1 d . . . . .
C11 C 0.4960(6) 0.9285(4) 0.8391(4) 0.043(2) Uani 1 1 d . . . . .
C12 C 0.5874(6) 0.5646(4) 0.4137(4) 0.0381(19) Uani 1 1 d . . . . .
C13 C 0.4312(6) 0.9407(4) 0.9527(4) 0.044(2) Uani 1 1 d . . . . .
F1 F 0.8498(6) 0.3940(6) 0.7797(4) 0.148(4) Uani 1 1 d . . . . .
C14 C 0.2427(7) 0.9763(5) 0.3697(4) 0.053(2) Uani 1 1 d . . . . .
C15 C 0.5319(6) 0.9053(4) 1.0233(4) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.540480 0.901522 1.064310 0.058 Uiso 1 1 calc R . . . .
C16 C 0.5659(7) 0.5888(5) 0.7934(4) 0.055(3) Uani 1 1 d . . . . .
H16A H 0.594586 0.551712 0.761082 0.066 Uiso 1 1 calc R . . . .
H16B H 0.578523 0.571681 0.833097 0.066 Uiso 1 1 calc R . . . .
C17 C 0.7539(6) 0.7765(4) 0.7153(4) 0.049(2) Uani 1 1 d . . . . .
C18 C 0.6647(6) 0.5543(4) 0.3578(4) 0.040(2) Uani 1 1 d . . . . .
C19 C 0.6080(7) 0.8815(4) 0.9717(4) 0.049(2) Uani 1 1 d . . . . .
H19 H 0.666947 0.861412 0.978355 0.059 Uiso 1 1 calc R . . . .
C20 C 0.6104(7) 0.6410(4) 0.7761(4) 0.047(2) Uani 1 1 d . . . . .
C21 C 0.3417(7) 0.9680(4) 0.9413(4) 0.050(2) Uani 1 1 d . . . . .
C22 C 0.4451(7) 0.9342(4) 1.0142(4) 0.049(2) Uani 1 1 d . . . . .
F4 F 0.7652(6) 0.3485(4) 0.7422(4) 0.124(3) Uani 1 1 d . . . . .
C23 C 0.5591(6) 0.5543(4) 0.2901(4) 0.047(2) Uani 1 1 d . . . . .
C24 C 0.4810(6) 0.5714(4) 0.3467(4) 0.044(2) Uani 1 1 d . . . . .
C25 C 0.5289(6) 0.5792(4) 0.5264(4) 0.048(2) Uani 1 1 d . . . . .
H25 H 0.540285 0.578178 0.566617 0.057 Uiso 1 1 calc R . . . .
C26 C 0.1978(6) 0.6547(4) 0.6210(4) 0.045(2) Uani 1 1 d . . . . .
C27 C 0.1678(7) 0.9518(5) 1.1416(4) 0.053(2) Uani 1 1 d . . . . .
C28 C 0.8223(6) 0.5704(5) 0.1630(4) 0.052(2) Uani 1 1 d . . . . .
H28 H 0.842218 0.604019 0.144055 0.062 Uiso 1 1 calc R . . . .
C29 C 0.6325(7) 0.5188(4) 0.9490(4) 0.050(2) Uani 1 1 d . . . . .
H29 H 0.583330 0.512397 0.936487 0.060 Uiso 1 1 calc R . . . .
C30 C 0.3636(6) 0.6122(4) 0.5765(4) 0.047(2) Uani 1 1 d . . . . .
C31 C 0.2536(7) 0.6330(4) 0.5076(4) 0.047(2) Uani 1 1 d . . . . .
C32 C 0.5625(7) 0.7060(5) 0.7667(4) 0.058(3) Uani 1 1 d . . . . .
H32 H 0.498571 0.719816 0.772433 0.070 Uiso 1 1 calc R . . . .
C33 C 0.7439(6) 0.5894(5) 0.2137(4) 0.049(2) Uani 1 1 d . . . . .
C34 C 0.4357(7) 0.9213(4) 0.5297(4) 0.053(3) Uani 1 1 d . . . . .
C35 C 0.4076(7) 0.9574(5) 0.8301(4) 0.055(2) Uani 1 1 d . . . . .
H35 H 0.399503 0.964760 0.789229 0.066 Uiso 1 1 calc R . . . .
C36 C 0.6024(6) 0.5651(4) 0.4734(4) 0.049(2) Uani 1 1 d . . . . .
H36 H 0.662138 0.555946 0.478380 0.059 Uiso 1 1 calc R . . . .
C37 C 0.0544(6) 0.6880(5) 0.7292(4) 0.049(2) Uani 1 1 d . . . . .
C38 C 0.7202(6) 0.5385(4) 0.2434(4) 0.043(2) Uani 1 1 d . . . . .
C39 C 0.4426(8) 0.9143(5) 0.2440(4) 0.057(3) Uani 1 1 d . . . . .
H39 H 0.476208 0.904398 0.201936 0.069 Uiso 1 1 calc R . . . .
C40 C 0.1993(6) 0.9983(4) 1.1087(4) 0.050(2) Uani 1 1 d . . . . .
C41 C 0.3505(8) 0.9423(5) 0.2639(4) 0.061(3) Uani 1 1 d . . . . .
H41 H 0.307757 0.955713 0.239057 0.073 Uiso 1 1 calc R . . . .
C42 C 0.2061(6) 0.7714(4) 0.6306(4) 0.044(2) Uani 1 1 d . . . . .
C43 C 0.4204(9) 0.6076(5) 1.1346(4) 0.062(3) Uani 1 1 d . . . . .
H43 H 0.388382 0.614026 1.177016 0.074 Uiso 1 1 calc R . . . .
C44 C 0.3305(7) 0.9756(5) 0.8815(5) 0.057(2) Uani 1 1 d . . . . .
H44 H 0.271357 0.993045 0.874580 0.068 Uiso 1 1 calc R . . . .
C45 C 0.7016(7) 0.7310(4) 0.7386(4) 0.048(2) Uani 1 1 d . . . . .
C46 C 0.5754(7) 0.9068(4) 0.7841(4) 0.053(2) Uani 1 1 d . . . . .
C47 C 0.6070(8) 0.7518(5) 0.7488(4) 0.060(3) Uani 1 1 d . . . . .
H47 H 0.573239 0.796063 0.743732 0.072 Uiso 1 1 calc R . . . .
C48 C 0.0978(6) 0.7309(4) 0.7062(4) 0.047(2) Uani 1 1 d . . . . .
H48 H 0.078959 0.772449 0.728556 0.056 Uiso 1 1 calc R . . . .
C49 C 0.2504(7) 0.8846(5) 0.5976(4) 0.052(2) Uani 1 1 d . . . . .
C50 C 0.2619(7) 0.9876(5) 0.9955(4) 0.053(2) Uani 1 1 d . . . . .
C51 C 0.1681(6) 0.7177(4) 0.6519(4) 0.045(2) Uani 1 1 d . . . . .
C52 C 0.6055(8) 0.8906(5) 0.5146(5) 0.059(3) Uani 1 1 d . . . . .
C53 C 0.6040(7) 0.6934(4) 0.2481(4) 0.052(2) Uani 1 1 d . . . . .
H53 H 0.567154 0.668521 0.243389 0.063 Uiso 1 1 calc R . . . .
N13 N 0.3467(10) 1.1259(6) 0.8675(5) 0.095(4) Uani 1 1 d . . . . .
C54 C 0.6976(6) 0.6620(5) 0.2359(4) 0.049(2) Uani 1 1 d . . . . .
C55 C 0.6162(7) 0.5514(4) 1.0079(4) 0.050(2) Uani 1 1 d . . . . .
C56 C 0.1321(9) 0.6577(7) 0.9723(5) 0.079(3) Uani 1 1 d . . . . .
H56 H 0.121028 0.633555 1.007354 0.095 Uiso 1 1 calc R . . . .
C57 C 0.3654(7) 0.9559(5) 1.0689(4) 0.050(2) Uani 1 1 d . . . . .
C58 C 0.2268(7) 1.0225(4) 0.4191(4) 0.056(2) Uani 1 1 d . . . . .
H58 H 0.274985 1.034670 0.426596 0.067 Uiso 1 1 calc R . . . .
C59 C 0.4291(9) 0.6235(5) 0.7499(5) 0.065(3) Uani 1 1 d . . . . .
H59 H 0.460258 0.615982 0.707255 0.078 Uiso 1 1 calc R . . . .
C60 C 0.1718(9) 0.9591(6) 0.3584(6) 0.074(3) Uani 1 1 d . . . . .
H60 H 0.182978 0.927985 0.324979 0.089 Uiso 1 1 calc R . . . .
C61 C 0.7177(8) 0.4960(5) 0.9093(5) 0.062(3) Uani 1 1 d . . . . .
H61 H 0.725599 0.477406 0.868854 0.074 Uiso 1 1 calc R . . . .
C62 C 0.7359(6) 0.8400(4) 0.7431(4) 0.049(2) Uani 1 1 d . . . . .
C63 C 0.3196(7) 0.6044(5) 0.3931(4) 0.061(3) Uani 1 1 d . . . . .
H63 H 0.259672 0.614036 0.388372 0.073 Uiso 1 1 calc R . . . .
C64 C 0.2338(7) 0.7835(4) 1.0547(5) 0.062(3) Uani 1 1 d . . . . .
H64 H 0.233860 0.766392 1.015383 0.075 Uiso 1 1 calc R . . . .
C65 C 0.2150(8) 0.8573(5) 0.5586(5) 0.067(3) Uani 1 1 d . . . . .
H65 H 0.204302 0.877082 0.521415 0.081 Uiso 1 1 calc R . . . .
C66 C 0.3984(10) 0.9459(6) 0.6339(4) 0.071(3) Uani 1 1 d . . . . .
H66 H 0.362916 0.959727 0.675103 0.085 Uiso 1 1 calc R . . . .
C67 C 0.2612(7) 0.7405(4) 1.0994(4) 0.051(2) Uani 1 1 d . . . . .
C68 C 0.8713(6) 0.5055(5) 0.1397(4) 0.055(2) Uani 1 1 d . . . . .
C69 C 0.9643(7) 0.7622(6) 0.5839(5) 0.071(3) Uani 1 1 d D . . . .
H69A H 1.020245 0.741373 0.597618 0.107 Uiso 1 1 calc GR . . . .
H69B H 0.969772 0.798787 0.558865 0.107 Uiso 1 1 calc GR . . . .
H69C H 0.954048 0.729702 0.558784 0.107 Uiso 1 1 calc GR . . . .
C70 C 0.8463(7) 0.4566(5) 0.1715(4) 0.055(2) Uani 1 1 d . . . . .
H70 H 0.880827 0.411690 0.158926 0.066 Uiso 1 1 calc R . . . .
C71 C 0.3937(7) 0.5847(5) 0.3397(4) 0.060(3) Uani 1 1 d . . . . .
H71 H 0.383380 0.580791 0.299644 0.072 Uiso 1 1 calc R . . . .
C72 C 0.0837(6) 0.6251(5) 0.6959(4) 0.052(2) Uani 1 1 d . . . . .
H72 H 0.055088 0.594102 0.709816 0.062 Uiso 1 1 calc R . . . .
C73 C 0.7697(7) 0.4731(5) 0.2229(4) 0.055(2) Uani 1 1 d . . . . .
H73 H 0.752086 0.439180 0.243303 0.066 Uiso 1 1 calc R . . . .
C74 C 0.2147(8) 0.6340(6) 0.9321(5) 0.066(3) Uani 1 1 d . . . . .
H74 H 0.257881 0.593053 0.937381 0.079 Uiso 1 1 calc R . . . .
C75 C 0.2423(7) 0.7995(5) 0.6680(4) 0.053(2) Uani 1 1 d . . . . .
H75 H 0.252901 0.780066 0.705361 0.064 Uiso 1 1 calc R . . . .
C76 C 0.2066(6) 0.8789(4) 1.1245(4) 0.047(2) Uani 1 1 d . . . . .
C77 C 0.7495(7) 0.6674(5) 0.7499(5) 0.060(3) Uani 1 1 d . . . . .
H77 H 0.813114 0.653823 0.745483 0.072 Uiso 1 1 calc R . . . .
C78 C 0.8294(7) 0.7530(5) 0.6632(4) 0.057(2) Uani 1 1 d . . . . .
H78 H 0.841697 0.711029 0.643563 0.068 Uiso 1 1 calc R . . . .
C79 C 0.6310(12) 0.7124(6) 0.4795(9) 0.118(3) Uani 1 1 d D U . . .
C80 C 0.5765(7) 0.8715(5) 0.2936(5) 0.059(3) Uani 1 1 d . . . . .
H80A H 0.586212 0.877307 0.335351 0.071 Uiso 1 1 calc R . . . .
H80B H 0.610209 0.894755 0.264718 0.071 Uiso 1 1 calc R . . . .
C81 C 0.8857(7) 0.7876(5) 0.6397(4) 0.058(3) Uani 1 1 d D . . . .
C82 C 0.7091(7) 0.7684(5) 0.2601(5) 0.058(3) Uani 1 1 d . . . . .
H82 H 0.745797 0.793702 0.263592 0.070 Uiso 1 1 calc R . . . .
C83 C 0.2704(7) 0.9485(5) 0.5832(5) 0.057(3) Uani 1 1 d . . . . .
H83A H 0.257369 0.962273 0.542622 0.069 Uiso 1 1 calc R . . . .
H83B H 0.229916 0.983717 0.615414 0.069 Uiso 1 1 calc R . . . .
C84 C 0.7033(8) 0.6224(5) 0.7681(4) 0.060(3) Uani 1 1 d . . . . .
H84 H 0.736845 0.578652 0.774876 0.072 Uiso 1 1 calc R . . . .
C85 C 0.6154(7) 0.7991(4) 0.2730(4) 0.052(2) Uani 1 1 d . . . . .
C86 C 0.5624(6) 0.7606(4) 0.2672(4) 0.051(2) Uani 1 1 d . . . . .
H86 H 0.498284 0.780167 0.276235 0.061 Uiso 1 1 calc R . . . .
C87 C 0.5100(9) 0.5766(5) 1.1133(4) 0.067(3) Uani 1 1 d . . . . .
H87 H 0.553139 0.558160 1.137169 0.080 Uiso 1 1 calc R . . . .
F2 F 0.8664(7) 0.3790(5) 0.6784(4) 0.149(4) Uani 1 1 d . . . . .
C88 C -0.0257(7) 0.7064(5) 0.7866(4) 0.063(3) Uani 1 1 d . . . . .
H88A H -0.005669 0.715940 0.822786 0.094 Uiso 1 1 calc GR . . . .
H88B H -0.048226 0.669671 0.794172 0.094 Uiso 1 1 calc GR . . . .
H88C H -0.074220 0.745431 0.779330 0.094 Uiso 1 1 calc GR . . . .
C89 C 0.0502(7) 1.0418(5) 1.2138(5) 0.060(3) Uani 1 1 d D . . . .
C90 C 0.0691(9) 1.0342(6) 0.4458(6) 0.079(3) Uani 1 1 d . . . . .
H90 H 0.010017 1.054451 0.471670 0.094 Uiso 1 1 calc R . . . .
C91 C 0.2061(7) 0.8519(5) 1.0673(4) 0.061(3) Uani 1 1 d . . . . .
H91 H 0.186646 0.880417 1.036589 0.073 Uiso 1 1 calc R . . . .
C92 C 0.6908(9) 0.5560(5) 1.0268(6) 0.068(3) Uani 1 1 d . . . . .
H92 H 0.683006 0.576742 1.066226 0.081 Uiso 1 1 calc R . . . .
C93 C 0.6682(11) 0.7127(5) 0.9674(7) 0.092(3) Uani 1 1 d . U . . .
C94 C 0.0824(9) 0.9879(7) 0.3967(7) 0.092(4) Uani 1 1 d . . . . .
H94 H 0.033497 0.976510 0.389530 0.111 Uiso 1 1 calc R . . . .
C95 C 0.8665(8) 0.8509(5) 0.6718(5) 0.062(3) Uani 1 1 d . . . . .
H95 H 0.905099 0.875564 0.658023 0.075 Uiso 1 1 calc R . . . .
C96 C 0.3363(10) 0.6477(5) 0.7737(5) 0.067(3) Uani 1 1 d . . . . .
H96 H 0.290902 0.659998 0.750835 0.081 Uiso 1 1 calc R . . . .
C97 C 0.4884(10) 0.9284(6) 0.6148(5) 0.076(4) Uani 1 1 d . . . . .
H97 H 0.528795 0.926322 0.640376 0.091 Uiso 1 1 calc R . . . .
C98 C 0.7508(7) 0.7007(5) 0.2420(4) 0.056(2) Uani 1 1 d . . . . .
H98 H 0.814853 0.680977 0.233801 0.067 Uiso 1 1 calc R . . . .
C99 C 0.0948(8) 0.9749(5) 1.1950(5) 0.067(3) Uani 1 1 d . . . . .
H99 H 0.075397 0.943566 1.219096 0.080 Uiso 1 1 calc R . . . .
C100 C 0.9562(7) 0.4893(6) 0.0874(5) 0.076(3) Uani 1 1 d . . . . .
H10C H 0.960589 0.529961 0.069551 0.114 Uiso 1 1 calc GR . . . .
H10D H 0.953408 0.459942 0.055177 0.114 Uiso 1 1 calc GR . . . .
H10E H 1.009538 0.467435 0.103739 0.114 Uiso 1 1 calc GR . . . .
C101 C 0.2686(13) 1.1405(7) 0.8885(7) 0.089(4) Uani 1 1 d . . . . .
N14 N 0.9283(9) 0.5449(7) 0.7884(6) 0.105(4) Uani 1 1 d . . . . .
C102 C 0.6549(10) 0.7242(5) 1.0340(6) 0.084(2) Uani 1 1 d . U . . .
C103 C 0.7918(8) 0.5003(5) 0.9281(7) 0.077(3) Uani 1 1 d . . . . .
H103 H 0.850847 0.483659 0.901491 0.092 Uiso 1 1 calc R . . . .
C104 C 0.7930(7) 0.8757(5) 0.7219(5) 0.059(3) Uani 1 1 d . . . . .
H104 H 0.781311 0.917314 0.742065 0.071 Uiso 1 1 calc R . . . .
C105 C 0.1543(7) 0.6099(4) 0.6430(4) 0.052(2) Uani 1 1 d . . . . .
H105 H 0.173794 0.568015 0.621120 0.062 Uiso 1 1 calc R . . . .
C106 C 0.6295(8) 0.9105(5) 0.4551(5) 0.061(3) Uani 1 1 d . . . . .
H106 H 0.585547 0.943254 0.439137 0.074 Uiso 1 1 calc R . . . .
C107 C 0.2347(8) 0.6715(5) 0.8826(5) 0.062(3) Uani 1 1 d . . . . .
C108 C 0.2861(7) 0.6668(4) 1.0877(4) 0.053(2) Uani 1 1 d . . . . .
H10A H 0.248049 0.651080 1.121572 0.064 Uiso 1 1 calc R . . . .
H10B H 0.271710 0.658052 1.048333 0.064 Uiso 1 1 calc R . . . .
C109 C 0.1945(7) 0.8002(5) 0.5739(4) 0.063(3) Uani 1 1 d . . . . .
H109 H 0.172662 0.780459 0.545854 0.076 Uiso 1 1 calc R . . . .
C110 C 0.2641(7) 0.8555(5) 0.6529(4) 0.060(3) Uani 1 1 d . . . . .
H110 H 0.288296 0.874076 0.680168 0.073 Uiso 1 1 calc R . . . .
C111 C 0.1390(9) 1.0502(6) 0.4568(5) 0.076(3) Uani 1 1 d . . . . .
H111 H 0.128051 1.080763 0.490700 0.091 Uiso 1 1 calc R . . . .
C112 C 0.2372(7) 0.8356(5) 1.1688(5) 0.059(3) Uani 1 1 d . . . . .
H112 H 0.240594 0.852440 1.207157 0.071 Uiso 1 1 calc R . . . .
C113 C 0.0828(8) 1.0865(5) 1.1783(5) 0.068(3) Uani 1 1 d . . . . .
H113 H 0.053621 1.132354 1.189273 0.082 Uiso 1 1 calc R . . . .
F3 F 0.7440(8) 0.4524(5) 0.7334(6) 0.177(5) Uani 1 1 d . . . . .
C114 C -0.0331(8) 1.0657(6) 1.2691(5) 0.086(4) Uani 1 1 d D . . . .
H11A H -0.069977 1.037702 1.269939 0.129 Uiso 1 1 calc GR . . . .
H11B H -0.069354 1.111309 1.264681 0.129 Uiso 1 1 calc GR . . . .
H11C H -0.013208 1.063209 1.307843 0.129 Uiso 1 1 calc GR . . . .
C115 C 0.7361(11) 0.7079(6) 1.0548(7) 0.095(3) Uani 1 1 d . U . . .
H115 H 0.731257 0.712767 1.098129 0.115 Uiso 1 1 calc R U . . .
C116 C 0.2627(7) 0.7678(5) 1.1563(5) 0.062(3) Uani 1 1 d . . . . .
H116 H 0.281589 0.739197 1.187148 0.074 Uiso 1 1 calc R . . . .
C117 C 0.7777(9) 0.5294(6) 0.9867(7) 0.078(3) Uani 1 1 d . . . . .
H117 H 0.828438 0.531476 1.000175 0.094 Uiso 1 1 calc R . . . .
C118 C 1.0248(9) 0.5232(6) 0.4992(6) 0.077(3) Uani 1 1 d . . . . .
C119 C 0.7181(9) 0.8822(6) 0.4190(6) 0.077(3) Uani 1 1 d . . . . .
H119 H 0.732320 0.891696 0.376737 0.092 Uiso 1 1 calc R . . . .
C120 C 0.1560(8) 1.0653(5) 1.1279(5) 0.062(3) Uani 1 1 d . . . . .
H120 H 0.177601 1.096748 1.105771 0.075 Uiso 1 1 calc R . . . .
C121 C 0.6727(11) 0.8470(6) 0.5399(7) 0.089(4) Uani 1 1 d . . . . .
H121 H 0.657229 0.833905 0.580810 0.107 Uiso 1 1 calc R . . . .
C122 C 0.1669(10) 0.7308(7) 0.8743(6) 0.088(4) Uani 1 1 d . . . . .
H122 H 0.177731 0.755048 0.839262 0.106 Uiso 1 1 calc R . . . .
C123 C 0.9752(11) 0.4953(8) 0.7589(7) 0.092(4) Uani 1 1 d . . . . .
F6 F 0.1048(8) 1.0766(6) 0.8095(5) 0.199(5) Uani 1 1 d D U . . .
C124 C 1.0875(11) 0.5240(8) 0.4420(7) 0.113(5) Uani 1 1 d . . . . .
H124 H 1.121372 0.552514 0.440382 0.135 Uiso 1 1 calc R . . . .
C125 C 0.5954(13) 0.7263(7) 0.9392(9) 0.117(4) Uani 1 1 d . U . . .
H125 H 0.604394 0.719874 0.895508 0.141 Uiso 1 1 calc R U . . .
C126 C 0.7618(11) 0.6877(6) 0.9273(7) 0.102(3) Uani 1 1 d . U . . .
H126 H 0.773433 0.679661 0.883609 0.122 Uiso 1 1 calc R U . . .
N15 N -0.0198(13) 0.6708(11) 1.1227(8) 0.152(7) Uani 1 1 d . . . . .
F8 F 0.1307(9) 1.0624(7) 0.7074(5) 0.193(4) Uani 1 1 d D U . . .
C127 C 0.8182(12) 0.6863(7) 1.0170(8) 0.105(3) Uani 1 1 d . U . . .
H127 H 0.870020 0.677106 1.033520 0.126 Uiso 1 1 calc R U . . .
B1 B 0.8061(11) 0.3953(8) 0.7339(6) 0.073(4) Uani 1 1 d . . . . .
C128 C 0.8286(12) 0.6773(7) 0.9564(8) 0.112(4) Uani 1 1 d . U . . .
H128 H 0.888848 0.662081 0.931347 0.134 Uiso 1 1 calc R U . . .
C129 C 0.0642(10) 0.7131(8) 0.9664(7) 0.103(4) Uani 1 1 d . . . . .
H129 H 0.005477 0.725073 0.993376 0.124 Uiso 1 1 calc R . . . .
C130 C 0.8994(13) 0.5145(9) 0.6106(7) 0.122(6) Uani 1 1 d . . . . .
H130 H 0.856016 0.513767 0.647406 0.147 Uiso 1 1 calc R . . . .
C131 C 0.6166(15) 0.6912(8) 0.5921(10) 0.139(4) Uani 1 1 d . U . . .
H131 H 0.639998 0.674200 0.626789 0.167 Uiso 1 1 calc R U . . .
C132 C 0.9539(11) 0.5566(7) 0.6083(7) 0.104(5) Uani 1 1 d . . . . .
H132 H 0.949160 0.581280 0.644871 0.125 Uiso 1 1 calc R . . . .
C133 C 1.0132(11) 0.5610(7) 0.5523(7) 0.104(5) Uani 1 1 d . . . . .
H133 H 1.045827 0.590341 0.551058 0.125 Uiso 1 1 calc R . . . .
C134 C 1.0383(10) 0.4373(8) 0.7211(8) 0.117(5) Uani 1 1 d . . . . .
H13A H 1.080333 0.449931 0.688193 0.176 Uiso 1 1 calc GR . . . .
H13B H 1.004978 0.415710 0.702325 0.176 Uiso 1 1 calc GR . . . .
H13C H 1.072537 0.406921 0.746992 0.176 Uiso 1 1 calc GR . . . .
C135 C -0.0034(14) 0.7055(11) 1.1542(10) 0.123(6) Uani 1 1 d . . . . .
C136 C 0.5326(13) 0.7473(7) 0.4826(11) 0.150(5) Uani 1 1 d D U . . .
H136 H 0.507399 0.764590 0.448705 0.180 Uiso 1 1 calc R U . . .
C137 C 0.3134(16) 0.7755(8) 1.3470(9) 0.144(7) Uani 1 1 d . U . . .
C138 C 0.6680(16) 0.6867(8) 0.5318(10) 0.135(4) Uani 1 1 d . U . . .
F5 F 0.1980(11) 1.1124(8) 0.7464(6) 0.258(6) Uani 1 1 d D U . . .
C139 C 0.6849(15) 0.7078(9) 0.4235(10) 0.147(5) Uani 1 1 d . U . . .
H139 H 0.659439 0.726095 0.389982 0.177 Uiso 1 1 calc R U . . .
C140 C 0.1687(12) 1.1565(8) 0.9142(9) 0.140(7) Uani 1 1 d . . . . .
H14A H 0.147571 1.127655 0.892620 0.210 Uiso 1 1 calc GR . . . .
H14B H 0.136356 1.202482 0.908132 0.210 Uiso 1 1 calc GR . . . .
H14C H 0.156794 1.149686 0.958714 0.210 Uiso 1 1 calc GR . . . .
C141 C 0.7847(10) 0.8406(8) 0.4442(10) 0.112(6) Uani 1 1 d . . . . .
H141 H 0.845752 0.824008 0.420665 0.134 Uiso 1 1 calc R . . . .
C142 C 0.7608(13) 0.8230(8) 0.5057(12) 0.133(7) Uani 1 1 d . . . . .
H142 H 0.806313 0.794204 0.523471 0.160 Uiso 1 1 calc R . . . .
C143 C 0.5214(17) 0.7260(9) 0.5943(11) 0.160(5) Uani 1 1 d . U . . .
H143 H 0.480224 0.733100 0.633863 0.192 Uiso 1 1 calc R U . . .
C144 C 0.4844(15) 0.7500(7) 0.5441(11) 0.143(5) Uani 1 1 d . U . . .
H144 H 0.420341 0.770115 0.552559 0.171 Uiso 1 1 calc R U . . .
C145 C 0.5593(11) 0.7482(6) 1.0741(8) 0.109(3) Uani 1 1 d . U . . .
H145 H 0.546094 0.755565 1.117928 0.130 Uiso 1 1 calc R U . . .
C146 C 0.339(2) 0.7704(12) 1.4055(11) 0.259(15) Uani 1 1 d . U . . .
H14D H 0.391969 0.730722 1.403218 0.389 Uiso 1 1 calc GR . . . .
H14E H 0.288252 0.767685 1.438534 0.389 Uiso 1 1 calc GR . . . .
H14F H 0.353065 0.809238 1.414603 0.389 Uiso 1 1 calc GR . . . .
C147 C 0.0854(12) 0.7524(8) 0.9177(9) 0.123(6) Uani 1 1 d . . . . .
H147 H 0.042506 0.794469 0.915055 0.147 Uiso 1 1 calc R . . . .
C148 C 0.7711(16) 0.6523(9) 0.5247(11) 0.152(5) Uani 1 1 d . U . . .
H148 H 0.799591 0.635099 0.557229 0.182 Uiso 1 1 calc R U . . .
N16 N 0.3186(14) 0.7756(11) 1.2965(8) 0.187(8) Uani 1 1 d . U . . .
C149 C 0.7796(16) 0.6761(10) 0.4130(11) 0.164(6) Uani 1 1 d . U . . .
H149 H 0.818097 0.672311 0.372742 0.197 Uiso 1 1 calc R U . . .
C150 C 0.8150(17) 0.6507(10) 0.4629(11) 0.159(6) Uani 1 1 d . U . . .
H150 H 0.878794 0.628961 0.453312 0.191 Uiso 1 1 calc R U . . .
C151 C 0.0207(15) 0.7493(10) 1.1910(13) 0.195(11) Uani 1 1 d . . . . .
H15A H 0.031020 0.729731 1.229898 0.293 Uiso 1 1 calc GR . . . .
H15B H -0.028844 0.791888 1.200483 0.293 Uiso 1 1 calc GR . . . .
H15C H 0.076041 0.755768 1.167468 0.293 Uiso 1 1 calc GR . . . .
C152 C 0.4928(13) 0.7587(7) 1.0420(10) 0.122(4) Uani 1 1 d . U . . .
H152 H 0.431623 0.772930 1.065457 0.147 Uiso 1 1 calc R U . . .
C153 C 0.5084(14) 0.7500(8) 0.9791(10) 0.135(4) Uani 1 1 d . U . . .
H153 H 0.457609 0.760649 0.961219 0.161 Uiso 1 1 calc R U . . .
B2 B 0.1628(11) 1.0670(8) 0.7557(6) 0.141(4) Uani 1 1 d D U . . .
F7 F 0.2277(10) 1.0089(8) 0.7525(7) 0.251(5) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C3 2.023(9) . ?
Au1 C4 1.995(9) . ?
Au2 C2 2.046(9) . ?
Au2 C34 2.032(9) . ?
O1 C9 1.228(10) . ?
O2 C18 1.204(10) . ?
O3 C30 1.213(10) . ?
O4 C46 1.211(10) . ?
O5 C57 1.203(10) . ?
O6 C23 1.208(10) . ?
N1 C26 1.447(10) . ?
N1 C30 1.420(11) . ?
N1 C31 1.402(10) . ?
O7 C31 1.216(11) . ?
N2 C2 1.344(11) . ?
N2 C14 1.429(12) . ?
N2 C41 1.403(11) . ?
N3 C4 1.376(12) . ?
N3 C96 1.406(12) . ?
N3 C107 1.433(13) . ?
N4 C2 1.353(11) . ?
N4 C39 1.384(11) . ?
N4 C80 1.462(12) . ?
N5 C4 1.362(12) . ?
N5 C16 1.455(12) . ?
N5 C59 1.355(11) . ?
N6 C3 1.361(11) . ?
N6 C55 1.423(12) . ?
N6 C87 1.402(11) . ?
C1 C5 1.421(10) . ?
C1 C7 1.426(11) . ?
C1 C8 1.401(11) . ?
N7 C34 1.372(12) . ?
N7 C52 1.436(13) . ?
N7 C97 1.369(13) . ?
N8 C40 1.435(11) . ?
N8 C50 1.384(11) . ?
N8 C57 1.444(12) . ?
N9 C18 1.416(10) . ?
N9 C23 1.399(11) . ?
N9 C38 1.458(10) . ?
N10 C3 1.355(11) . ?
N10 C43 1.394(12) . ?
N10 C108 1.445(12) . ?
O8 C50 1.227(11) . ?
N11 C9 1.394(11) . ?
N11 C46 1.407(12) . ?
N11 C62 1.447(11) . ?
N12 C34 1.341(12) . ?
N12 C66 1.397(12) . ?
N12 C83 1.467(12) . ?
C5 C25 1.366(12) . ?
C5 C30 1.471(12) . ?
C6 C9 1.483(13) . ?
C6 C10 1.417(12) . ?
C6 C19 1.381(11) . ?
C7 C31 1.502(12) . ?
C7 C63 1.362(11) . ?
C8 C12 1.414(11) . ?
C8 C24 1.419(11) . ?
C10 C11 1.419(11) . ?
C10 C13 1.406(12) . ?
C11 C35 1.396(12) . ?
C11 C46 1.481(13) . ?
C12 C18 1.484(12) . ?
C12 C36 1.386(11) . ?
C13 C21 1.431(12) . ?
C13 C22 1.416(11) . ?
F1 B1 1.346(15) . ?
C14 C58 1.395(13) . ?
C14 C60 1.378(14) . ?
C15 H15 0.9400 . ?
C15 C19 1.408(13) . ?
C15 C22 1.376(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 C20 1.519(12) . ?
C17 C45 1.502(12) . ?
C17 C62 1.407(12) . ?
C17 C78 1.407(13) . ?
C19 H19 0.9400 . ?
C20 C32 1.384(13) . ?
C20 C84 1.369(13) . ?
C21 C44 1.365(12) . ?
C21 C50 1.472(13) . ?
C22 C57 1.478(13) . ?
F4 B1 1.361(16) . ?
C23 C24 1.491(12) . ?
C24 C71 1.372(12) . ?
C25 H25 0.9400 . ?
C25 C36 1.401(12) . ?
C26 C51 1.395(12) . ?
C26 C105 1.389(12) . ?
C27 C40 1.389(13) . ?
C27 C76 1.488(12) . ?
C27 C99 1.405(14) . ?
C28 H28 0.9400 . ?
C28 C33 1.412(12) . ?
C28 C68 1.380(13) . ?
C29 H29 0.9400 . ?
C29 C55 1.403(12) . ?
C29 C61 1.366(13) . ?
C32 H32 0.9400 . ?
C32 C47 1.400(13) . ?
C33 C38 1.382(12) . ?
C33 C54 1.508(13) . ?
C35 H35 0.9400 . ?
C35 C44 1.410(13) . ?
C36 H36 0.9400 . ?
C37 C48 1.358(12) . ?
C37 C72 1.416(12) . ?
C37 C88 1.518(12) . ?
C38 C73 1.375(12) . ?
C39 H39 0.9400 . ?
C39 C41 1.353(14) . ?
C40 C120 1.388(13) . ?
C41 H41 0.9400 . ?
C42 C51 1.498(11) . ?
C42 C75 1.354(12) . ?
C42 C109 1.406(12) . ?
C43 H43 0.9400 . ?
C43 C87 1.328(15) . ?
C44 H44 0.9400 . ?
C45 C47 1.388(13) . ?
C45 C77 1.372(13) . ?
C47 H47 0.9400 . ?
C48 H48 0.9400 . ?
C48 C51 1.393(12) . ?
C49 C65 1.362(13) . ?
C49 C83 1.522(12) . ?
C49 C110 1.387(12) . ?
C52 C106 1.379(14) . ?
C52 C121 1.385(15) . ?
C53 H53 0.9400 . ?
C53 C54 1.379(12) . ?
C53 C86 1.388(12) . ?
N13 C101 1.160(17) . ?
C54 C98 1.403(13) . ?
C55 C92 1.384(14) . ?
C56 H56 0.9400 . ?
C56 C74 1.340(15) . ?
C56 C129 1.339(17) . ?
C58 H58 0.9400 . ?
C58 C111 1.386(14) . ?
C59 H59 0.9400 . ?
C59 C96 1.368(15) . ?
C60 H60 0.9400 . ?
C60 C94 1.410(17) . ?
C61 H61 0.9400 . ?
C61 C103 1.373(15) . ?
C62 C104 1.382(12) . ?
C63 H63 0.9400 . ?
C63 C71 1.410(13) . ?
C64 H64 0.9400 . ?
C64 C67 1.382(13) . ?
C64 C91 1.390(12) . ?
C65 H65 0.9400 . ?
C65 C109 1.389(13) . ?
C66 H66 0.9400 . ?
C66 C97 1.322(16) . ?
C67 C108 1.503(12) . ?
C67 C116 1.393(12) . ?
C68 C70 1.373(13) . ?
C68 C100 1.501(13) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C69 C81 1.490(11) . ?
C70 H70 0.9400 . ?
C70 C73 1.405(13) . ?
C71 H71 0.9400 . ?
C72 H72 0.9400 . ?
C72 C105 1.372(12) . ?
C73 H73 0.9400 . ?
C74 H74 0.9400 . ?
C74 C107 1.388(14) . ?
C75 H75 0.9400 . ?
C75 C110 1.377(12) . ?
C76 C91 1.392(12) . ?
C76 C112 1.391(12) . ?
C77 H77 0.9400 . ?
C77 C84 1.404(13) . ?
C78 H78 0.9400 . ?
C78 C81 1.364(13) . ?
C79 C136 1.481(16) . ?
C79 C138 1.43(2) . ?
C79 C139 1.31(2) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 C85 1.493(12) . ?
C81 C95 1.437(14) . ?
C82 H82 0.9400 . ?
C82 C85 1.377(13) . ?
C82 C98 1.393(13) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C84 H84 0.9400 . ?
C85 C86 1.394(13) . ?
C86 H86 0.9400 . ?
C87 H87 0.9400 . ?
F2 B1 1.331(15) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C89 C99 1.386(13) . ?
C89 C113 1.390(14) . ?
C89 C114 1.522(12) . ?
C90 H90 0.9400 . ?
C90 C94 1.402(18) . ?
C90 C111 1.347(16) . ?
C91 H91 0.9400 . ?
C92 H92 0.9400 . ?
C92 C117 1.393(16) . ?
C93 C102 1.438(18) . ?
C93 C125 1.387(19) . ?
C93 C126 1.471(19) . ?
C94 H94 0.9400 . ?
C95 H95 0.9400 . ?
C95 C104 1.366(14) . ?
C96 H96 0.9400 . ?
C97 H97 0.9400 . ?
C98 H98 0.9400 . ?
C99 H99 0.9400 . ?
C100 H10C 0.9700 . ?
C100 H10D 0.9700 . ?
C100 H10E 0.9700 . ?
C101 C140 1.49(2) . ?
N14 C123 1.166(17) . ?
C102 C115 1.406(18) . ?
C102 C145 1.494(19) . ?
C103 H103 0.9400 . ?
C103 C117 1.370(17) . ?
C104 H104 0.9400 . ?
C105 H105 0.9400 . ?
C106 H106 0.9400 . ?
C106 C119 1.384(15) . ?
C107 C122 1.405(16) . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C109 H109 0.9400 . ?
C110 H110 0.9400 . ?
C111 H111 0.9400 . ?
C112 H112 0.9400 . ?
C112 C116 1.381(13) . ?
C113 H113 0.9400 . ?
C113 C120 1.360(14) . ?
F3 B1 1.291(16) . ?
C114 H11A 0.9700 . ?
C114 H11B 0.9700 . ?
C114 H11C 0.9700 . ?
C115 H115 0.9400 . ?
C115 C127 1.312(19) . ?
C116 H116 0.9400 . ?
C117 H117 0.9400 . ?
C118 C118 1.46(2) 2_766 ?
C118 C124 1.420(18) . ?
C118 C133 1.367(17) . ?
C119 H119 0.9400 . ?
C119 C141 1.36(2) . ?
C120 H120 0.9400 . ?
C121 H121 0.9400 . ?
C121 C142 1.36(2) . ?
C122 H122 0.9400 . ?
C122 C147 1.36(2) . ?
C123 C134 1.43(2) . ?
F6 B2 1.293(12) . ?
C124 H124 0.9400 . ?
C124 C130 1.36(2) 2_766 ?
C125 H125 0.9400 . ?
C125 C153 1.39(2) . ?
C126 H126 0.9400 . ?
C126 C128 1.321(19) . ?
N15 C135 1.15(2) . ?
F8 B2 1.297(13) . ?
C127 H127 0.9400 . ?
C127 C128 1.310(19) . ?
C128 H128 0.9400 . ?
C129 H129 0.9400 . ?
C129 C147 1.41(2) . ?
C130 H130 0.9400 . ?
C130 C132 1.45(2) . ?
C131 H131 0.9400 . ?
C131 C138 1.37(2) . ?
C131 C143 1.44(3) . ?
C132 H132 0.9400 . ?
C132 C133 1.393(19) . ?
C133 H133 0.9400 . ?
C134 H13A 0.9700 . ?
C134 H13B 0.9700 . ?
C134 H13C 0.9700 . ?
C135 C151 1.44(3) . ?
C136 H136 0.9400 . ?
C136 C144 1.38(2) . ?
C137 C146 1.42(2) . ?
C137 N16 1.09(2) . ?
C138 C148 1.53(3) . ?
F5 B2 1.272(12) . ?
C139 H139 0.9400 . ?
C139 C149 1.40(3) . ?
C140 H14A 0.9700 . ?
C140 H14B 0.9700 . ?
C140 H14C 0.9700 . ?
C141 H141 0.9400 . ?
C141 C142 1.40(2) . ?
C142 H142 0.9400 . ?
C143 H143 0.9400 . ?
C143 C144 1.38(2) . ?
C144 H144 0.9400 . ?
C145 H145 0.9400 . ?
C145 C152 1.36(2) . ?
C146 H14D 0.9700 . ?
C146 H14E 0.9700 . ?
C146 H14F 0.9700 . ?
C147 H147 0.9400 . ?
C148 H148 0.9400 . ?
C148 C150 1.37(3) . ?
C149 H149 0.9400 . ?
C149 C150 1.37(3) . ?
C150 H150 0.9400 . ?
C151 H15A 0.9700 . ?
C151 H15B 0.9700 . ?
C151 H15C 0.9700 . ?
C152 H152 0.9400 . ?
C152 C153 1.35(2) . ?
C153 H153 0.9400 . ?
B2 F7 1.314(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Au1 C3 177.0(3) . . ?
C34 Au2 C2 176.0(3) . . ?
C30 N1 C26 117.4(7) . . ?
C31 N1 C26 117.4(7) . . ?
C31 N1 C30 124.9(7) . . ?
C2 N2 C14 125.6(8) . . ?
C2 N2 C41 110.9(8) . . ?
C41 N2 C14 123.5(8) . . ?
C4 N3 C96 111.1(9) . . ?
C4 N3 C107 124.7(8) . . ?
C96 N3 C107 124.2(9) . . ?
C2 N4 C39 109.7(8) . . ?
C2 N4 C80 126.1(8) . . ?
C39 N4 C80 124.2(8) . . ?
C4 N5 C16 123.4(7) . . ?
C59 N5 C4 113.8(9) . . ?
C59 N5 C16 122.8(9) . . ?
C3 N6 C55 126.7(7) . . ?
C3 N6 C87 110.8(9) . . ?
C87 N6 C55 122.4(8) . . ?
C5 C1 C7 121.6(7) . . ?
C8 C1 C5 119.7(7) . . ?
C8 C1 C7 118.6(7) . . ?
C34 N7 C52 126.6(8) . . ?
C97 N7 C34 109.8(10) . . ?
C97 N7 C52 123.5(9) . . ?
C40 N8 C57 115.9(7) . . ?
C50 N8 C40 119.6(8) . . ?
C50 N8 C57 124.2(8) . . ?
C18 N9 C38 116.9(7) . . ?
C23 N9 C18 124.7(7) . . ?
C23 N9 C38 118.1(7) . . ?
C3 N10 C43 109.0(8) . . ?
C3 N10 C108 124.7(8) . . ?
C43 N10 C108 126.3(8) . . ?
C9 N11 C46 124.6(8) . . ?
C9 N11 C62 118.3(8) . . ?
C46 N11 C62 116.9(7) . . ?
C34 N12 C66 110.2(9) . . ?
C34 N12 C83 125.6(8) . . ?
C66 N12 C83 124.1(9) . . ?
N2 C2 Au2 127.7(7) . . ?
N2 C2 N4 106.0(8) . . ?
N4 C2 Au2 126.3(7) . . ?
N6 C3 Au1 128.9(6) . . ?
N10 C3 Au1 125.3(7) . . ?
N10 C3 N6 105.5(8) . . ?
N3 C4 Au1 128.3(7) . . ?
N5 C4 Au1 129.0(7) . . ?
N5 C4 N3 102.7(8) . . ?
C1 C5 C30 119.6(8) . . ?
C25 C5 C1 119.3(8) . . ?
C25 C5 C30 121.0(7) . . ?
C10 C6 C9 119.5(8) . . ?
C19 C6 C9 120.6(8) . . ?
C19 C6 C10 119.8(9) . . ?
C1 C7 C31 119.1(7) . . ?
C63 C7 C1 120.6(8) . . ?
C63 C7 C31 120.3(8) . . ?
C1 C8 C12 119.9(7) . . ?
C1 C8 C24 119.5(8) . . ?
C12 C8 C24 120.7(7) . . ?
O1 C9 N11 120.7(9) . . ?
O1 C9 C6 121.4(8) . . ?
N11 C9 C6 117.9(8) . . ?
C6 C10 C11 119.9(8) . . ?
C13 C10 C6 119.9(8) . . ?
C13 C10 C11 120.1(8) . . ?
C10 C11 C46 121.2(8) . . ?
C35 C11 C10 119.1(8) . . ?
C35 C11 C46 119.8(8) . . ?
C8 C12 C18 120.8(7) . . ?
C36 C12 C8 119.2(8) . . ?
C36 C12 C18 119.9(8) . . ?
C10 C13 C21 118.9(8) . . ?
C10 C13 C22 119.1(8) . . ?
C22 C13 C21 122.0(9) . . ?
C58 C14 N2 120.3(9) . . ?
C60 C14 N2 119.4(9) . . ?
C60 C14 C58 120.3(10) . . ?
C19 C15 H15 119.7 . . ?
C22 C15 H15 119.7 . . ?
C22 C15 C19 120.5(8) . . ?
N5 C16 H16A 108.6 . . ?
N5 C16 H16B 108.6 . . ?
N5 C16 C20 114.8(8) . . ?
H16A C16 H16B 107.5 . . ?
C20 C16 H16A 108.6 . . ?
C20 C16 H16B 108.6 . . ?
C62 C17 C45 125.1(8) . . ?
C78 C17 C45 117.9(8) . . ?
C78 C17 C62 117.0(8) . . ?
O2 C18 N9 119.6(8) . . ?
O2 C18 C12 124.3(8) . . ?
N9 C18 C12 116.1(8) . . ?
C6 C19 C15 120.2(9) . . ?
C6 C19 H19 119.9 . . ?
C15 C19 H19 119.9 . . ?
C32 C20 C16 123.5(9) . . ?
C84 C20 C16 118.3(9) . . ?
C84 C20 C32 118.1(9) . . ?
C13 C21 C50 118.5(8) . . ?
C44 C21 C13 120.7(9) . . ?
C44 C21 C50 120.8(9) . . ?
C13 C22 C57 119.8(8) . . ?
C15 C22 C13 120.3(9) . . ?
C15 C22 C57 119.8(8) . . ?
O6 C23 N9 120.7(8) . . ?
O6 C23 C24 122.0(8) . . ?
N9 C23 C24 117.3(7) . . ?
C8 C24 C23 119.5(8) . . ?
C71 C24 C8 121.0(8) . . ?
C71 C24 C23 119.5(8) . . ?
C5 C25 H25 119.3 . . ?
C5 C25 C36 121.3(8) . . ?
C36 C25 H25 119.3 . . ?
C51 C26 N1 121.2(8) . . ?
C105 C26 N1 119.0(8) . . ?
C105 C26 C51 119.9(8) . . ?
C40 C27 C76 124.5(9) . . ?
C40 C27 C99 117.9(9) . . ?
C99 C27 C76 117.6(8) . . ?
C33 C28 H28 118.0 . . ?
C68 C28 H28 118.0 . . ?
C68 C28 C33 124.0(9) . . ?
C55 C29 H29 119.1 . . ?
C61 C29 H29 119.1 . . ?
C61 C29 C55 121.8(10) . . ?
O3 C30 N1 119.9(8) . . ?
O3 C30 C5 122.8(8) . . ?
N1 C30 C5 117.3(7) . . ?
N1 C31 C7 116.8(8) . . ?
O7 C31 N1 121.1(8) . . ?
O7 C31 C7 122.1(8) . . ?
C20 C32 H32 119.3 . . ?
C20 C32 C47 121.4(10) . . ?
C47 C32 H32 119.3 . . ?
C28 C33 C54 118.9(8) . . ?
C38 C33 C28 116.5(8) . . ?
C38 C33 C54 124.3(8) . . ?
N7 C34 Au2 128.2(7) . . ?
N12 C34 Au2 126.3(8) . . ?
N12 C34 N7 105.0(8) . . ?
C11 C35 H35 119.6 . . ?
C11 C35 C44 120.9(8) . . ?
C44 C35 H35 119.6 . . ?
C12 C36 C25 120.3(8) . . ?
C12 C36 H36 119.8 . . ?
C25 C36 H36 119.8 . . ?
C48 C37 C72 117.5(8) . . ?
C48 C37 C88 122.4(8) . . ?
C72 C37 C88 120.1(8) . . ?
C33 C38 N9 121.7(8) . . ?
C73 C38 N9 117.4(8) . . ?
C73 C38 C33 120.9(8) . . ?
N4 C39 H39 125.9 . . ?
C41 C39 N4 108.1(9) . . ?
C41 C39 H39 125.9 . . ?
C27 C40 N8 121.6(8) . . ?
C120 C40 N8 119.0(9) . . ?
C120 C40 C27 119.4(9) . . ?
N2 C41 H41 127.4 . . ?
C39 C41 N2 105.3(9) . . ?
C39 C41 H41 127.4 . . ?
C75 C42 C51 121.8(8) . . ?
C75 C42 C109 117.5(8) . . ?
C109 C42 C51 120.3(8) . . ?
N10 C43 H43 125.3 . . ?
C87 C43 N10 109.3(9) . . ?
C87 C43 H43 125.3 . . ?
C21 C44 C35 120.1(9) . . ?
C21 C44 H44 119.9 . . ?
C35 C44 H44 119.9 . . ?
C47 C45 C17 121.8(8) . . ?
C77 C45 C17 118.5(9) . . ?
C77 C45 C47 119.7(8) . . ?
O4 C46 N11 120.8(9) . . ?
O4 C46 C11 123.4(9) . . ?
N11 C46 C11 115.7(8) . . ?
C32 C47 H47 120.3 . . ?
C45 C47 C32 119.4(9) . . ?
C45 C47 H47 120.3 . . ?
C37 C48 H48 117.7 . . ?
C37 C48 C51 124.6(8) . . ?
C51 C48 H48 117.7 . . ?
C65 C49 C83 121.1(8) . . ?
C65 C49 C110 119.2(9) . . ?
C110 C49 C83 119.6(9) . . ?
N8 C50 C21 118.8(9) . . ?
O8 C50 N8 118.6(9) . . ?
O8 C50 C21 122.5(9) . . ?
C26 C51 C42 124.7(8) . . ?
C48 C51 C26 116.8(8) . . ?
C48 C51 C42 118.5(7) . . ?
C106 C52 N7 121.8(9) . . ?
C106 C52 C121 119.4(12) . . ?
C121 C52 N7 118.8(11) . . ?
C54 C53 H53 119.0 . . ?
C54 C53 C86 122.1(9) . . ?
C86 C53 H53 119.0 . . ?
C53 C54 C33 122.7(9) . . ?
C53 C54 C98 117.6(9) . . ?
C98 C54 C33 119.6(8) . . ?
C29 C55 N6 121.4(8) . . ?
C92 C55 N6 120.8(9) . . ?
C92 C55 C29 117.8(10) . . ?
C74 C56 H56 117.4 . . ?
C129 C56 H56 117.4 . . ?
C129 C56 C74 125.2(13) . . ?
O5 C57 N8 119.9(8) . . ?
O5 C57 C22 123.8(9) . . ?
N8 C57 C22 116.3(7) . . ?
C14 C58 H58 120.5 . . ?
C111 C58 C14 119.0(10) . . ?
C111 C58 H58 120.5 . . ?
N5 C59 H59 126.7 . . ?
N5 C59 C96 106.5(9) . . ?
C96 C59 H59 126.7 . . ?
C14 C60 H60 119.8 . . ?
C14 C60 C94 120.4(11) . . ?
C94 C60 H60 119.8 . . ?
C29 C61 H61 119.9 . . ?
C29 C61 C103 120.3(11) . . ?
C103 C61 H61 119.9 . . ?
C17 C62 N11 120.3(8) . . ?
C104 C62 N11 118.6(8) . . ?
C104 C62 C17 120.9(9) . . ?
C7 C63 H63 119.5 . . ?
C7 C63 C71 121.0(9) . . ?
C71 C63 H63 119.5 . . ?
C67 C64 H64 119.7 . . ?
C67 C64 C91 120.5(9) . . ?
C91 C64 H64 119.7 . . ?
C49 C65 H65 120.0 . . ?
C49 C65 C109 120.0(9) . . ?
C109 C65 H65 120.0 . . ?
N12 C66 H66 126.6 . . ?
C97 C66 N12 106.8(10) . . ?
C97 C66 H66 126.6 . . ?
C64 C67 C108 121.0(8) . . ?
C64 C67 C116 118.0(9) . . ?
C116 C67 C108 121.0(8) . . ?
C28 C68 C100 120.6(10) . . ?
C70 C68 C28 117.1(9) . . ?
C70 C68 C100 121.7(9) . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C81 C69 H69A 109.5 . . ?
C81 C69 H69B 109.5 . . ?
C81 C69 H69C 109.5 . . ?
C68 C70 H70 119.7 . . ?
C68 C70 C73 120.6(9) . . ?
C73 C70 H70 119.7 . . ?
C24 C71 C63 119.3(8) . . ?
C24 C71 H71 120.4 . . ?
C63 C71 H71 120.4 . . ?
C37 C72 H72 120.3 . . ?
C105 C72 C37 119.4(8) . . ?
C105 C72 H72 120.3 . . ?
C38 C73 C70 120.5(9) . . ?
C38 C73 H73 119.7 . . ?
C70 C73 H73 119.7 . . ?
C56 C74 H74 120.9 . . ?
C56 C74 C107 118.2(11) . . ?
C107 C74 H74 120.9 . . ?
C42 C75 H75 119.0 . . ?
C42 C75 C110 122.0(9) . . ?
C110 C75 H75 119.0 . . ?
C91 C76 C27 121.9(8) . . ?
C112 C76 C27 119.6(8) . . ?
C112 C76 C91 118.3(8) . . ?
C45 C77 H77 120.1 . . ?
C45 C77 C84 119.9(10) . . ?
C84 C77 H77 120.1 . . ?
C17 C78 H78 118.1 . . ?
C81 C78 C17 123.8(9) . . ?
C81 C78 H78 118.1 . . ?
C138 C79 C136 125(2) . . ?
C139 C79 C136 114(2) . . ?
C139 C79 C138 121(2) . . ?
N4 C80 H80A 108.6 . . ?
N4 C80 H80B 108.6 . . ?
N4 C80 C85 114.5(8) . . ?
H80A C80 H80B 107.6 . . ?
C85 C80 H80A 108.6 . . ?
C85 C80 H80B 108.6 . . ?
C78 C81 C69 122.7(10) . . ?
C78 C81 C95 116.8(9) . . ?
C95 C81 C69 120.4(10) . . ?
C85 C82 H82 119.1 . . ?
C85 C82 C98 121.7(9) . . ?
C98 C82 H82 119.1 . . ?
N12 C83 C49 111.9(8) . . ?
N12 C83 H83A 109.2 . . ?
N12 C83 H83B 109.2 . . ?
C49 C83 H83A 109.2 . . ?
C49 C83 H83B 109.2 . . ?
H83A C83 H83B 107.9 . . ?
C20 C84 C77 121.5(9) . . ?
C20 C84 H84 119.3 . . ?
C77 C84 H84 119.3 . . ?
C82 C85 C80 118.1(9) . . ?
C82 C85 C86 118.1(9) . . ?
C86 C85 C80 123.8(9) . . ?
C53 C86 C85 120.3(9) . . ?
C53 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
N6 C87 H87 127.3 . . ?
C43 C87 N6 105.4(9) . . ?
C43 C87 H87 127.3 . . ?
C37 C88 H88A 109.5 . . ?
C37 C88 H88B 109.5 . . ?
C37 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C99 C89 C113 117.0(9) . . ?
C99 C89 C114 121.7(10) . . ?
C113 C89 C114 121.3(9) . . ?
C94 C90 H90 119.2 . . ?
C111 C90 H90 119.2 . . ?
C111 C90 C94 121.5(12) . . ?
C64 C91 C76 121.3(9) . . ?
C64 C91 H91 119.4 . . ?
C76 C91 H91 119.4 . . ?
C55 C92 H92 120.4 . . ?
C55 C92 C117 119.2(11) . . ?
C117 C92 H92 120.4 . . ?
C102 C93 C126 119.4(14) . . ?
C125 C93 C102 122.2(16) . . ?
C125 C93 C126 118.4(15) . . ?
C60 C94 H94 121.2 . . ?
C90 C94 C60 117.7(12) . . ?
C90 C94 H94 121.2 . . ?
C81 C95 H95 119.5 . . ?
C104 C95 C81 121.0(9) . . ?
C104 C95 H95 119.5 . . ?
N3 C96 H96 127.0 . . ?
C59 C96 N3 105.9(9) . . ?
C59 C96 H96 127.0 . . ?
N7 C97 H97 125.9 . . ?
C66 C97 N7 108.1(10) . . ?
C66 C97 H97 125.9 . . ?
C54 C98 H98 119.9 . . ?
C82 C98 C54 120.2(9) . . ?
C82 C98 H98 119.9 . . ?
C27 C99 H99 118.6 . . ?
C89 C99 C27 122.8(10) . . ?
C89 C99 H99 118.6 . . ?
C68 C100 H10C 109.5 . . ?
C68 C100 H10D 109.5 . . ?
C68 C100 H10E 109.5 . . ?
H10C C100 H10D 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
N13 C101 C140 177.6(15) . . ?
C93 C102 C145 118.5(14) . . ?
C115 C102 C93 114.8(14) . . ?
C115 C102 C145 126.6(14) . . ?
C61 C103 H103 120.7 . . ?
C117 C103 C61 118.6(12) . . ?
C117 C103 H103 120.7 . . ?
C62 C104 H104 119.8 . . ?
C95 C104 C62 120.4(10) . . ?
C95 C104 H104 119.8 . . ?
C26 C105 H105 119.2 . . ?
C72 C105 C26 121.7(8) . . ?
C72 C105 H105 119.2 . . ?
C52 C106 H106 120.0 . . ?
C52 C106 C119 120.0(11) . . ?
C119 C106 H106 120.0 . . ?
C74 C107 N3 121.1(10) . . ?
C74 C107 C122 119.4(12) . . ?
C122 C107 N3 119.5(10) . . ?
N10 C108 C67 114.2(8) . . ?
N10 C108 H10A 108.7 . . ?
N10 C108 H10B 108.7 . . ?
C67 C108 H10A 108.7 . . ?
C67 C108 H10B 108.7 . . ?
H10A C108 H10B 107.6 . . ?
C42 C109 H109 119.5 . . ?
C65 C109 C42 120.9(9) . . ?
C65 C109 H109 119.5 . . ?
C49 C110 H110 119.9 . . ?
C75 C110 C49 120.3(9) . . ?
C75 C110 H110 119.9 . . ?
C58 C111 H111 119.5 . . ?
C90 C111 C58 121.1(12) . . ?
C90 C111 H111 119.5 . . ?
C76 C112 H112 120.0 . . ?
C116 C112 C76 120.0(9) . . ?
C116 C112 H112 120.0 . . ?
C89 C113 H113 119.3 . . ?
C120 C113 C89 121.4(9) . . ?
C120 C113 H113 119.3 . . ?
C89 C114 H11A 109.5 . . ?
C89 C114 H11B 109.5 . . ?
C89 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C102 C115 H115 118.2 . . ?
C127 C115 C102 123.5(16) . . ?
C127 C115 H115 118.2 . . ?
C67 C116 H116 119.0 . . ?
C112 C116 C67 121.9(9) . . ?
C112 C116 H116 119.0 . . ?
C92 C117 H117 118.9 . . ?
C103 C117 C92 122.2(11) . . ?
C103 C117 H117 118.9 . . ?
C124 C118 C118 117.2(15) . 2_766 ?
C133 C118 C118 120.1(15) . 2_766 ?
C133 C118 C124 122.7(13) . . ?
C106 C119 H119 119.8 . . ?
C141 C119 C106 120.4(13) . . ?
C141 C119 H119 119.8 . . ?
C40 C120 H120 119.3 . . ?
C113 C120 C40 121.3(10) . . ?
C113 C120 H120 119.3 . . ?
C52 C121 H121 120.0 . . ?
C142 C121 C52 120.0(15) . . ?
C142 C121 H121 120.0 . . ?
C107 C122 H122 120.5 . . ?
C147 C122 C107 119.0(12) . . ?
C147 C122 H122 120.5 . . ?
N14 C123 C134 175.1(17) . . ?
C118 C124 H124 118.5 . . ?
C130 C124 C118 122.9(16) 2_766 . ?
C130 C124 H124 118.5 2_766 . ?
C93 C125 H125 121.9 . . ?
C93 C125 C153 116.2(18) . . ?
C153 C125 H125 121.9 . . ?
C93 C126 H126 122.0 . . ?
C128 C126 C93 116.0(15) . . ?
C128 C126 H126 122.0 . . ?
C115 C127 H127 119.7 . . ?
C128 C127 C115 120.6(18) . . ?
C128 C127 H127 119.7 . . ?
F1 B1 F4 109.5(11) . . ?
F2 B1 F1 109.8(13) . . ?
F2 B1 F4 106.7(12) . . ?
F3 B1 F1 112.2(13) . . ?
F3 B1 F4 108.3(13) . . ?
F3 B1 F2 110.2(13) . . ?
C126 C128 H128 117.1 . . ?
C127 C128 C126 125.7(18) . . ?
C127 C128 H128 117.1 . . ?
C56 C129 H129 121.7 . . ?
C56 C129 C147 116.5(15) . . ?
C147 C129 H129 121.7 . . ?
C124 C130 H130 120.9 2_766 . ?
C124 C130 C132 118.2(15) 2_766 . ?
C132 C130 H130 120.9 . . ?
C138 C131 H131 125.2 . . ?
C138 C131 C143 110(2) . . ?
C143 C131 H131 125.2 . . ?
C130 C132 H132 119.7 . . ?
C133 C132 C130 120.5(14) . . ?
C133 C132 H132 119.7 . . ?
C118 C133 C132 120.9(14) . . ?
C118 C133 H133 119.6 . . ?
C132 C133 H133 119.6 . . ?
C123 C134 H13A 109.5 . . ?
C123 C134 H13B 109.5 . . ?
C123 C134 H13C 109.5 . . ?
H13A C134 H13B 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
N15 C135 C151 177(3) . . ?
C79 C136 H136 126.0 . . ?
C144 C136 C79 108.0(19) . . ?
C144 C136 H136 126.0 . . ?
N16 C137 C146 161(3) . . ?
C79 C138 C148 122(2) . . ?
C131 C138 C79 124(2) . . ?
C131 C138 C148 114(2) . . ?
C79 C139 H139 119.6 . . ?
C79 C139 C149 121(2) . . ?
C149 C139 H139 119.6 . . ?
C101 C140 H14A 109.5 . . ?
C101 C140 H14B 109.5 . . ?
C101 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C119 C141 H141 120.5 . . ?
C119 C141 C142 119.0(15) . . ?
C142 C141 H141 120.5 . . ?
C121 C142 C141 120.8(16) . . ?
C121 C142 H142 119.6 . . ?
C141 C142 H142 119.6 . . ?
C131 C143 H143 116.6 . . ?
C144 C143 C131 127(2) . . ?
C144 C143 H143 116.6 . . ?
C136 C144 H144 116.9 . . ?
C143 C144 C136 126(2) . . ?
C143 C144 H144 116.9 . . ?
C102 C145 H145 122.6 . . ?
C152 C145 C102 114.8(17) . . ?
C152 C145 H145 122.6 . . ?
C137 C146 H14D 109.5 . . ?
C137 C146 H14E 109.5 . . ?
C137 C146 H14F 109.5 . . ?
H14D C146 H14E 109.5 . . ?
H14D C146 H14F 109.5 . . ?
H14E C146 H14F 109.5 . . ?
C122 C147 C129 121.2(14) . . ?
C122 C147 H147 119.4 . . ?
C129 C147 H147 119.4 . . ?
C138 C148 H148 125.7 . . ?
C150 C148 C138 109(2) . . ?
C150 C148 H148 125.7 . . ?
C139 C149 H149 120.8 . . ?
C150 C149 C139 118(2) . . ?
C150 C149 H149 120.8 . . ?
C148 C150 H150 115.2 . . ?
C149 C150 C148 130(3) . . ?
C149 C150 H150 115.2 . . ?
C135 C151 H15A 109.5 . . ?
C135 C151 H15B 109.5 . . ?
C135 C151 H15C 109.5 . . ?
H15A C151 H15B 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C145 C152 H152 117.7 . . ?
C153 C152 C145 125(2) . . ?
C153 C152 H152 117.7 . . ?
C125 C153 H153 118.2 . . ?
C152 C153 C125 124(2) . . ?
C152 C153 H153 118.2 . . ?
F6 B2 F8 115.4(14) . . ?
F6 B2 F7 109.1(14) . . ?
F8 B2 F7 103.0(13) . . ?
F5 B2 F6 112.1(13) . . ?
F5 B2 F8 107.0(13) . . ?
F5 B2 F7 109.7(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a-C60H44AuBF4N6O4
_database_code_depnum_ccdc_archive 'CCDC 2225600'
loop_
_audit_author_name
_audit_author_address
'YingFeng Han'
;Northwest univeristy
China
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-01-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C60 H42 Au N6 O4), 8(C3 H7 N O), 2(B F4)'
_chemical_formula_sum            'C144 H140 Au2 B2 F8 N20 O16'
_chemical_formula_weight         2974.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.8792(7)
_cell_length_b                   20.6936(8)
_cell_length_c                   20.9007(9)
_cell_angle_alpha                62.8430(10)
_cell_angle_beta                 80.4630(10)
_cell_angle_gamma                70.4420(10)
_cell_volume                     6845.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9106
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6462
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1382 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.8671.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            130466
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.364
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      180.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21672
_reflns_number_total             25026
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.491
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1786
_refine_ls_number_reflns         25026
_refine_ls_number_restraints     256
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          3.578
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+24.8954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1404
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N13-C122 = N13-C123
 1.47 with sigma of 0.01
 N125-C146 = N125-C147
 1.36 with sigma of 0.01
 O10-C145
 1.21 with sigma of 0.01
 N125-C125 = N125-C124
 1.35 with sigma of 0.01
 O146-C126
 1.21 with sigma of 0.01
 O16-C143
 1.22 with sigma of 0.01
 O13-C135
 1.22 with sigma of 0.01
3. Rigid bond restraints
 C146, N125, C145, C124, C126, C125, C147, O10, O146
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C144, N20, C142, C143, O16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C147 \\sim N125 \\sim C145 \\sim C124 \\sim C126 \\sim C125 \\sim C146: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C145) \\sim Ueq, Uanis(C147) \\sim Ueq: with sigma of 0.0005 and sigma
for terminal atoms of 0.001
Uanis(C125) \\sim Ueq, Uanis(N125) \\sim Ueq, Uanis(C124) \\sim Ueq,
Uanis(C126) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O146) \\sim Ueq, Uanis(C146)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C123) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(N13) \\sim Ueq, Uanis(C121)
\\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C142) \\sim Ueq,
Uanis(C144) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(N18)
\\sim Ueq, Uanis(C137) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C129) \\sim Ueq, Uanis(C128) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O13) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C133) \\sim Ueq, Uanis(N17)
\\sim Ueq, Uanis(C134) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
5. Others
 Fixed Sof: C145(0.5) H145(0.5) C124(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
 C126(0.5) H126(0.5) O146(0.5) O10(0.5) C125(0.5) H12D(0.5) H12E(0.5) H12F(0.5)
 C147(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C146(0.5) H14D(0.5) H14E(0.5) H14F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C35(H35A,H35B), C79(H79A,H79B), C91(H91A,H91B)
6.b Me refined with riding coordinates:
 C147(H14A,H14B,H14C)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C12(H12), C14(H14), C16(H16), C23(H23), C25(H25),
 C26(H26), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
  C37(H37), C39(H39), C41(H41), C43(H43), C44(H44), C46(H46), C47(H47),
 C48(H48), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58),
  C59(H59), C61(H61), C63(H63), C64(H64), C65(H65), C73(H73), C76(H76),
 C81(H81), C82(H82), C84(H84), C85(H85), C89(H89), C90(H90), C92(H92), C96(H96),
  C97(H97), C100(H100), C102(H102), C103(H103), C104(H104), C106(H106),
 C107(H107), C110(H110), C111(H111), C112(H112), C113(H113), C114(H114),
 C115(H115), C116(H116), C117(H117), C118(H118), C119(H119), C120(H120),
 C121(H121), C127(H127), C130(H130), C135(H135), C136(H136), C139(H139),
 C143(H143), C145(H145), C126(H126)
6.d Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C108(H10A,H10B,H10C), C109(H10D,
 H10E,H10F), C122(H12G,H12H,H12I), C123(H12J,H12K,H12L), C128(H12M,H12N,H12O),
 C129(H12P,H12Q,H12R), C131(H13C,H13D,H13E), C132(H13F,H13G,H13H), C133(H13I,
 H13J,H13K), C134(H13L,H13M,H13N), C137(H13O,H13P,H13Q), C138(H13R,H13S,H13T),
 C140(H14G,H14H,H14I), C141(H14J,H14K,H14L), C142(H14M,H14N,H14O), C144(H14P,
 H14Q,H14R), C124(H12A,H12B,H12C), C125(H12D,H12E,H12F), C146(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au01 Au 0.59693(2) 0.35579(2) 0.53837(2) 0.03344(7) Uani 1 1 d . . . . .
O1 O 1.0444(2) 0.1684(2) 0.5367(2) 0.0479(10) Uani 1 1 d . . . . .
O2 O 0.9639(2) 0.3173(2) 0.3072(2) 0.0501(10) Uani 1 1 d . . . . .
O3 O 0.8415(3) -0.0781(2) 0.5767(2) 0.0498(10) Uani 1 1 d . . . . .
O4 O 0.7615(3) 0.0685(3) 0.3481(2) 0.0579(12) Uani 1 1 d . . . . .
N1 N 0.6355(2) 0.4969(2) 0.4259(2) 0.0372(10) Uani 1 1 d . . . . .
N2 N 0.5525(3) 0.4759(2) 0.3858(2) 0.0381(10) Uani 1 1 d . . . . .
N3 N 0.7948(3) 0.0011(2) 0.4653(2) 0.0371(10) Uani 1 1 d . . . . .
C1 C 0.5954(3) 0.4478(3) 0.4442(3) 0.0344(11) Uani 1 1 d . . . . .
N4 N 1.0021(2) 0.2443(2) 0.4222(2) 0.0353(9) Uani 1 1 d . . . . .
N5 N 0.5612(3) 0.2129(3) 0.6531(3) 0.0480(12) Uani 1 1 d . . . . .
N6 N 0.6320(3) 0.2472(3) 0.6941(2) 0.0489(12) Uani 1 1 d . . . . .
C2 C 0.7721(3) 0.4545(3) 0.4559(3) 0.0379(12) Uani 1 1 d . . . . .
C3 C 0.9211(3) 0.2089(3) 0.3713(3) 0.0337(11) Uani 1 1 d . . . . .
C4 C 0.5966(3) 0.2664(3) 0.6344(3) 0.0390(12) Uani 1 1 d . . . . .
C5 C 0.9663(3) 0.1272(3) 0.4956(3) 0.0323(10) Uani 1 1 d . . . . .
C6 C 0.9231(3) 0.1441(3) 0.4373(3) 0.0310(10) Uani 1 1 d . . . . .
C7 C 0.8801(3) 0.2227(3) 0.3156(3) 0.0406(12) Uani 1 1 d . . . . .
H7 H 0.879184 0.265940 0.271035 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8822(3) 0.0949(3) 0.4456(3) 0.0313(10) Uani 1 1 d . . . . .
C9 C 0.9694(3) 0.0629(3) 0.5587(3) 0.0346(11) Uani 1 1 d . . . . .
H9 H 0.999478 0.051302 0.596948 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8402(3) 0.1110(3) 0.3875(3) 0.0352(11) Uani 1 1 d . . . . .
C11 C 0.8105(3) 0.4982(3) 0.3997(3) 0.0475(14) Uani 1 1 d . . . . .
H11 H 0.785291 0.549711 0.369954 0.057 Uiso 1 1 calc R U . . .
C12 C 0.9284(3) 0.0143(3) 0.5668(3) 0.0350(11) Uani 1 1 d . . . . .
H12 H 0.930580 -0.029917 0.610725 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6911(3) 0.4899(3) 0.4729(3) 0.0407(12) Uani 1 1 d . . . . .
H13A H 0.679412 0.458577 0.523499 0.049 Uiso 1 1 calc R U . . .
H13B H 0.685877 0.541050 0.468255 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8398(3) 0.1738(3) 0.3235(3) 0.0410(12) Uani 1 1 d . . . . .
H14 H 0.811787 0.184112 0.284376 0.049 Uiso 1 1 calc R U . . .
C15 C 1.0073(3) 0.3647(3) 0.4162(3) 0.0413(12) Uani 1 1 d . . . . .
C16 C 0.8852(3) 0.3490(3) 0.4851(3) 0.0440(13) Uani 1 1 d . . . . .
H16 H 0.910242 0.297508 0.514957 0.053 Uiso 1 1 calc R U . . .
C17 C 0.8849(3) 0.0302(3) 0.5117(3) 0.0315(10) Uani 1 1 d . . . . .
C18 C 1.0077(3) 0.1796(3) 0.4882(3) 0.0362(11) Uani 1 1 d . . . . .
C19 C 0.9248(3) 0.3923(3) 0.4291(3) 0.0402(12) Uani 1 1 d . . . . .
C20 C 0.4996(3) 0.4433(3) 0.3785(3) 0.0399(12) Uani 1 1 d . . . . .
C21 C 0.9630(3) 0.2617(3) 0.3623(3) 0.0379(12) Uani 1 1 d . . . . .
C22 C 0.8403(3) -0.0211(3) 0.5222(3) 0.0358(11) Uani 1 1 d . . . . .
C23 C 0.4962(4) 0.4420(4) 0.3134(3) 0.0554(16) Uani 1 1 d . . . . .
H23 H 0.529154 0.461475 0.274908 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6768(3) -0.0318(3) 0.5120(3) 0.0463(13) Uani 1 1 d . . . . .
C25 C 0.4519(3) 0.4156(3) 0.4348(3) 0.0412(12) Uani 1 1 d . . . . .
H25 H 0.453527 0.417815 0.478918 0.049 Uiso 1 1 calc R U . . .
C26 C 0.8101(3) 0.3792(3) 0.4982(3) 0.0424(12) Uani 1 1 d . . . . .
H26 H 0.784263 0.348215 0.536474 0.051 Uiso 1 1 calc R U . . .
C27 C 1.0436(3) 0.2952(3) 0.4144(3) 0.0382(12) Uani 1 1 d . . . . .
C28 C 0.5667(3) 0.5415(3) 0.3322(3) 0.0479(14) Uani 1 1 d . . . . .
H28 H 0.544371 0.571228 0.286117 0.058 Uiso 1 1 calc R U . . .
C29 C 0.7964(3) 0.0600(3) 0.3964(3) 0.0397(12) Uani 1 1 d . . . . .
C30 C 1.0517(3) 0.4108(3) 0.4068(4) 0.0488(14) Uani 1 1 d . . . . .
H30 H 1.028136 0.458853 0.407584 0.059 Uiso 1 1 calc R U . . .
C31 C 1.1635(3) 0.3184(4) 0.3954(3) 0.0487(14) Uani 1 1 d . . . . .
H31 H 1.216389 0.302097 0.388729 0.058 Uiso 1 1 calc R U . . .
C32 C 0.8851(3) 0.4674(3) 0.3868(3) 0.0491(14) Uani 1 1 d . . . . .
H32 H 0.910387 0.498335 0.347770 0.059 Uiso 1 1 calc R U . . .
C33 C 0.4013(4) 0.3846(4) 0.4262(3) 0.0509(15) Uani 1 1 d . . . . .
H33 H 0.368917 0.364409 0.465009 0.061 Uiso 1 1 calc R U . . .
C34 C 1.1208(3) 0.2721(3) 0.4041(3) 0.0432(13) Uani 1 1 d . . . . .
H34 H 1.144514 0.224156 0.403120 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5199(3) 0.2064(3) 0.6043(3) 0.0478(14) Uani 1 1 d . . . . .
H35A H 0.506431 0.255441 0.560873 0.057 Uiso 1 1 calc R U . . .
H35B H 0.472745 0.195333 0.628133 0.057 Uiso 1 1 calc R U . . .
C36 C 0.6180(4) 0.5546(3) 0.3580(3) 0.0495(15) Uani 1 1 d . . . . .
H36 H 0.638525 0.596029 0.333909 0.059 Uiso 1 1 calc R U . . .
C37 C 0.6562(4) 0.3643(3) 0.6736(3) 0.0523(15) Uani 1 1 d . . . . .
H37 H 0.606459 0.392600 0.656616 0.063 Uiso 1 1 calc R U . . .
C38 C 0.7454(3) -0.0449(3) 0.4774(3) 0.0396(12) Uani 1 1 d . . . . .
C39 C 0.6336(4) -0.0796(4) 0.5235(4) 0.0578(17) Uani 1 1 d . . . . .
H39 H 0.586211 -0.072012 0.547269 0.069 Uiso 1 1 calc R U . . .
C40 C 1.1292(3) 0.3886(3) 0.3965(3) 0.0504(15) Uani 1 1 d . . . . .
C41 C 0.4450(4) 0.4126(5) 0.3044(4) 0.0647(19) Uani 1 1 d . . . . .
H41 H 0.442030 0.412542 0.259449 0.078 Uiso 1 1 calc R U . . .
C42 C 0.6797(4) 0.2867(3) 0.6976(3) 0.0512(15) Uani 1 1 d . . . . .
C43 C 0.7707(3) -0.1033(3) 0.4565(3) 0.0456(13) Uani 1 1 d . . . . .
H43 H 0.818644 -0.112055 0.433784 0.055 Uiso 1 1 calc R U . . .
C44 C 0.6415(3) 0.1046(3) 0.4941(3) 0.0473(14) Uani 1 1 d . . . . .
H44 H 0.666548 0.117795 0.448623 0.057 Uiso 1 1 calc R U . . .
C45 C 0.5660(3) 0.1441(3) 0.5821(3) 0.0433(13) Uani 1 1 d . . . . .
C46 C 0.6091(4) 0.0127(4) 0.6042(4) 0.0552(16) Uani 1 1 d . . . . .
H46 H 0.611337 -0.038565 0.635603 0.066 Uiso 1 1 calc R U . . .
C47 C 0.7509(4) 0.2449(4) 0.7255(4) 0.0655(19) Uani 1 1 d . . . . .
H47 H 0.766462 0.191043 0.743911 0.079 Uiso 1 1 calc R U . . .
C48 C 0.5709(4) 0.0688(3) 0.6263(3) 0.0523(15) Uani 1 1 d . . . . .
H48 H 0.547587 0.055434 0.672605 0.063 Uiso 1 1 calc R U . . .
C49 C 0.6443(3) 0.0293(3) 0.5373(3) 0.0470(14) Uani 1 1 d . . . . .
C50 C 0.3978(4) 0.3830(4) 0.3613(4) 0.0615(18) Uani 1 1 d . . . . .
H50 H 0.363144 0.361621 0.355614 0.074 Uiso 1 1 calc R U . . .
C51 C 0.6569(4) -0.1375(4) 0.5016(4) 0.0559(16) Uani 1 1 d . . . . .
C52 C 0.6025(3) 0.1612(3) 0.5163(3) 0.0473(14) Uani 1 1 d . . . . .
H52 H 0.601000 0.212508 0.485669 0.057 Uiso 1 1 calc R U . . .
C53 C 0.7055(5) 0.4013(4) 0.6741(4) 0.0659(19) Uani 1 1 d . . . . .
H53 H 0.689795 0.455022 0.656480 0.079 Uiso 1 1 calc R U . . .
C54 C 0.7255(4) -0.1493(3) 0.4688(3) 0.0494(14) Uani 1 1 d . . . . .
H54 H 0.742809 -0.189332 0.454111 0.059 Uiso 1 1 calc R U . . .
C55 C 0.7988(5) 0.2816(6) 0.7265(4) 0.077(2) Uani 1 1 d . . . . .
H55 H 0.847825 0.252961 0.745355 0.092 Uiso 1 1 calc R U . . .
C56 C 0.7766(5) 0.3600(5) 0.7002(4) 0.075(2) Uani 1 1 d . . . . .
H56 H 0.810555 0.385049 0.700170 0.090 Uiso 1 1 calc R U . . .
C57 C 1.1751(4) 0.4399(4) 0.3872(5) 0.072(2) Uani 1 1 d . . . . .
H57A H 1.141317 0.490414 0.379723 0.108 Uiso 1 1 calc R U . . .
H57B H 1.208992 0.444203 0.345525 0.108 Uiso 1 1 calc R U . . .
H57C H 1.204649 0.418374 0.430497 0.108 Uiso 1 1 calc R U . . .
C58 C 0.6192(5) 0.1824(4) 0.7491(3) 0.070(2) Uani 1 1 d . . . . .
H58 H 0.638448 0.157220 0.796380 0.084 Uiso 1 1 calc R U . . .
C59 C 0.5745(5) 0.1615(4) 0.7236(3) 0.066(2) Uani 1 1 d . . . . .
H59 H 0.555543 0.119064 0.749370 0.080 Uiso 1 1 calc R U . . .
C60 C 0.6074(5) -0.1866(5) 0.5144(5) 0.084(3) Uani 1 1 d . . . . .
H60A H 0.613952 -0.226943 0.563649 0.126 Uiso 1 1 calc R U . . .
H60B H 0.621507 -0.209412 0.480316 0.126 Uiso 1 1 calc R U . . .
H60C H 0.554719 -0.155376 0.507483 0.126 Uiso 1 1 calc R U . . .
Au02 Au 0.90079(2) -0.35969(2) 0.94890(2) 0.03865(7) Uani 1 1 d . . . . .
O5 O 0.5462(2) -0.3052(2) 1.2143(2) 0.0463(10) Uani 1 1 d . . . . .
O6 O 0.4587(2) -0.1802(2) 0.9867(2) 0.0442(9) Uani 1 1 d . . . . .
O7 O 0.6502(2) 0.0872(2) 0.9092(2) 0.0452(9) Uani 1 1 d . . . . .
O8 O 0.7801(2) -0.0675(2) 1.1161(2) 0.0497(10) Uani 1 1 d . . . . .
N7 N 0.9439(3) -0.2213(3) 0.8386(2) 0.0408(10) Uani 1 1 d . . . . .
N8 N 0.7177(2) 0.0073(2) 1.0111(2) 0.0343(9) Uani 1 1 d . . . . .
N9 N 0.8586(3) -0.4996(3) 1.0512(3) 0.0451(11) Uani 1 1 d . . . . .
N14 N 0.5085(2) -0.2474(2) 1.0984(2) 0.0337(9) Uani 1 1 d . . . . .
N11 N 0.9435(3) -0.4906(3) 1.1002(2) 0.0437(11) Uani 1 1 d . . . . .
N12 N 0.8737(3) -0.2485(3) 0.7896(2) 0.0408(10) Uani 1 1 d . . . . .
C61 C 0.5316(3) -0.0683(3) 0.9484(3) 0.0349(11) Uani 1 1 d . . . . .
H61 H 0.499631 -0.061018 0.913539 0.042 Uiso 1 1 calc R U . . .
C62 C 0.9049(3) -0.2702(3) 0.8534(3) 0.0391(12) Uani 1 1 d . . . . .
C63 C 0.5711(3) -0.0163(3) 0.9324(3) 0.0343(11) Uani 1 1 d . . . . .
H63 H 0.564323 0.027115 0.887342 0.041 Uiso 1 1 calc R U . . .
C64 C 0.6416(3) -0.2137(3) 1.1848(3) 0.0408(12) Uani 1 1 d . . . . .
H64 H 0.644265 -0.253930 1.231770 0.049 Uiso 1 1 calc R U . . .
C65 C 0.7112(3) -0.4240(3) 1.0870(3) 0.0431(13) Uani 1 1 d . . . . .
H65 H 0.753780 -0.424660 1.106202 0.052 Uiso 1 1 calc R U . . .
C66 C 0.5391(3) -0.1299(3) 1.0144(3) 0.0322(10) Uani 1 1 d . . . . .
C67 C 0.5868(3) -0.1414(3) 1.0666(3) 0.0301(10) Uani 1 1 d . . . . .
C68 C 0.7211(3) -0.4499(3) 1.0348(3) 0.0423(13) Uani 1 1 d . . . . .
C69 C 0.6616(3) 0.0274(3) 0.9635(3) 0.0341(11) Uani 1 1 d . . . . .
C70 C 0.5933(3) -0.2028(3) 1.1350(3) 0.0337(11) Uani 1 1 d . . . . .
C71 C 0.6293(3) -0.0908(3) 1.0488(3) 0.0301(10) Uani 1 1 d . . . . .
C72 C 0.6196(3) -0.0273(3) 0.9813(3) 0.0317(10) Uani 1 1 d . . . . .
C73 C 0.6869(3) -0.1652(3) 1.1657(3) 0.0415(13) Uani 1 1 d . . . . .
H73 H 0.721569 -0.174378 1.199166 0.050 Uiso 1 1 calc R U . . .
C74 C 0.5764(3) -0.3947(3) 1.0848(3) 0.0376(12) Uani 1 1 d . . . . .
C75 C 0.8333(3) 0.0432(3) 0.9548(3) 0.0402(12) Uani 1 1 d . . . . .
C76 C 0.6397(3) -0.3970(3) 1.1118(3) 0.0411(12) Uani 1 1 d . . . . .
H76 H 0.634291 -0.379914 1.147986 0.049 Uiso 1 1 calc R U . . .
C77 C 0.8677(3) -0.0258(3) 0.9413(3) 0.0416(12) Uani 1 1 d . . . . .
C78 C 0.9001(3) -0.4540(3) 1.0408(3) 0.0410(12) Uani 1 1 d . . . . .
C79 C 0.7971(3) -0.4806(4) 1.0058(3) 0.0499(14) Uani 1 1 d . . . . .
H79A H 0.798059 -0.526647 1.001583 0.060 Uiso 1 1 calc R U . . .
H79B H 0.804671 -0.442178 0.956984 0.060 Uiso 1 1 calc R U . . .
C80 C 0.4986(3) -0.1858(3) 1.0303(3) 0.0337(11) Uani 1 1 d . . . . .
C81 C 0.8727(4) 0.0968(4) 0.9314(3) 0.0488(14) Uani 1 1 d . . . . .
H81 H 0.919977 0.087863 0.907636 0.059 Uiso 1 1 calc R U . . .
C82 C 0.8660(3) -0.1084(3) 0.8892(3) 0.0438(13) Uani 1 1 d . . . . .
H82 H 0.839380 -0.121909 0.864677 0.053 Uiso 1 1 calc R U . . .
C83 C 0.6810(3) -0.1047(3) 1.0988(3) 0.0334(11) Uani 1 1 d . . . . .
C84 C 1.0406(3) -0.4247(3) 1.0662(3) 0.0476(14) Uani 1 1 d . . . . .
H84 H 1.040462 -0.417857 1.018020 0.057 Uiso 1 1 calc R U . . .
C85 C 0.9281(4) -0.5588(3) 1.1463(3) 0.0525(16) Uani 1 1 d . . . . .
H85 H 0.951052 -0.594660 1.191190 0.063 Uiso 1 1 calc R U . . .
C86 C 0.9397(3) -0.1500(3) 0.9083(3) 0.0410(12) Uani 1 1 d . . . . .
C87 C 0.5480(3) -0.2559(3) 1.1547(3) 0.0356(11) Uani 1 1 d . . . . .
C88 C 0.7639(3) 0.0588(3) 0.9887(3) 0.0376(12) Uani 1 1 d . . . . .
C89 C 0.3447(3) -0.3223(3) 1.1447(3) 0.0441(13) Uani 1 1 d . . . . .
H89 H 0.293029 -0.305973 1.156484 0.053 Uiso 1 1 calc R U . . .
C90 C 0.4502(3) -0.4133(3) 1.1233(3) 0.0426(13) Uani 1 1 d . . . . .
H90 H 0.470955 -0.460741 1.120928 0.051 Uiso 1 1 calc R U . . .
C91 C 0.9811(3) -0.2177(3) 0.8920(3) 0.0467(14) Uani 1 1 d . . . . .
H91A H 1.032547 -0.214997 0.874495 0.056 Uiso 1 1 calc R U . . .
H91B H 0.985611 -0.264957 0.937026 0.056 Uiso 1 1 calc R U . . .
C92 C 0.3905(3) -0.2773(3) 1.1322(3) 0.0398(12) Uani 1 1 d . . . . .
H92 H 0.369821 -0.230178 1.135239 0.048 Uiso 1 1 calc R U . . .
C93 C 0.4980(3) -0.3688(3) 1.1097(3) 0.0369(11) Uani 1 1 d . . . . .
C94 C 0.8451(4) 0.1625(3) 0.9416(3) 0.0495(15) Uani 1 1 d . . . . .
C95 C 0.9936(3) -0.4621(3) 1.1180(3) 0.0459(14) Uani 1 1 d . . . . .
C96 C 0.8305(3) -0.0472(3) 0.9054(3) 0.0410(12) Uani 1 1 d . . . . .
H96 H 0.779775 -0.019179 0.891714 0.049 Uiso 1 1 calc R U . . .
C97 C 0.6581(3) -0.4470(4) 1.0066(3) 0.0508(15) Uani 1 1 d . . . . .
H97 H 0.663866 -0.463728 0.970156 0.061 Uiso 1 1 calc R U . . .
C98 C 0.3748(3) -0.3917(3) 1.1401(3) 0.0430(13) Uani 1 1 d . . . . .
C99 C 0.4659(3) -0.3003(3) 1.1153(3) 0.0359(11) Uani 1 1 d . . . . .
C100 C 0.9381(4) -0.1695(3) 0.7669(3) 0.0472(14) Uani 1 1 d . . . . .
H100 H 0.960936 -0.129754 0.743661 0.057 Uiso 1 1 calc R U . . .
C101 C 0.7306(3) -0.0555(3) 1.0783(3) 0.0381(12) Uani 1 1 d . . . . .
C102 C 0.7359(3) 0.1235(3) 1.0004(3) 0.0427(13) Uani 1 1 d . . . . .
H102 H 0.688658 0.132746 1.024014 0.051 Uiso 1 1 calc R U . . .
C103 C 0.7771(4) 0.1748(3) 0.9774(3) 0.0481(14) Uani 1 1 d . . . . .
H103 H 0.758478 0.218612 0.986409 0.058 Uiso 1 1 calc R U . . .
C104 C 0.8751(4) -0.5641(3) 1.1155(3) 0.0535(16) Uani 1 1 d . . . . .
H104 H 0.853030 -0.604370 1.134236 0.064 Uiso 1 1 calc R U . . .
C105 C 0.8231(4) -0.2809(3) 0.7792(3) 0.0466(14) Uani 1 1 d . . . . .
C106 C 1.0879(4) -0.3976(4) 1.0854(4) 0.0580(16) Uani 1 1 d . . . . .
H106 H 1.119814 -0.371532 1.050326 0.070 Uiso 1 1 calc R U . . .
C107 C 0.5876(3) -0.4201(4) 1.0309(4) 0.0498(14) Uani 1 1 d . . . . .
H107 H 0.545128 -0.418567 1.010747 0.060 Uiso 1 1 calc R U . . .
C108 C 0.3239(4) -0.4392(4) 1.1507(4) 0.0603(17) Uani 1 1 d . . . . .
H10A H 0.298043 -0.449645 1.197507 0.090 Uiso 1 1 calc R U . . .
H10B H 0.354040 -0.487214 1.149058 0.090 Uiso 1 1 calc R U . . .
H10C H 0.286613 -0.411277 1.112454 0.090 Uiso 1 1 calc R U . . .
C109 C 0.8862(5) 0.2226(4) 0.9100(4) 0.0654(19) Uani 1 1 d . . . . .
H10D H 0.939157 0.199339 0.901369 0.098 Uiso 1 1 calc R U . . .
H10E H 0.882909 0.244273 0.943857 0.098 Uiso 1 1 calc R U . . .
H10F H 0.863163 0.262972 0.864517 0.098 Uiso 1 1 calc R U . . .
C110 C 0.8939(4) -0.1866(3) 0.7366(3) 0.0488(15) Uani 1 1 d . . . . .
H110 H 0.879212 -0.160778 0.687773 0.059 Uiso 1 1 calc R U . . .
C111 C 0.7581(4) -0.2324(4) 0.7403(4) 0.0606(17) Uani 1 1 d . . . . .
H111 H 0.748757 -0.178887 0.719848 0.073 Uiso 1 1 calc R U . . .
C112 C 0.8377(4) -0.3586(4) 0.8070(3) 0.0565(16) Uani 1 1 d . . . . .
H112 H 0.883293 -0.391833 0.831317 0.068 Uiso 1 1 calc R U . . .
C113 C 0.9951(4) -0.4735(4) 1.1885(3) 0.0581(17) Uani 1 1 d . . . . .
H113 H 0.963435 -0.499495 1.224013 0.070 Uiso 1 1 calc R U . . .
C114 C 0.9773(4) -0.1297(4) 0.9444(4) 0.0544(15) Uani 1 1 d . . . . .
H114 H 1.027961 -0.157947 0.957965 0.065 Uiso 1 1 calc R U . . .
C115 C 0.9422(3) -0.0691(4) 0.9609(4) 0.0536(15) Uani 1 1 d . . . . .
H115 H 0.968968 -0.056426 0.985979 0.064 Uiso 1 1 calc R U . . .
C116 C 1.0881(4) -0.4085(4) 1.1554(4) 0.0663(19) Uani 1 1 d . . . . .
H116 H 1.119932 -0.389462 1.168482 0.080 Uiso 1 1 calc R U . . .
C117 C 1.0425(4) -0.4470(4) 1.2065(4) 0.069(2) Uani 1 1 d . . . . .
H117 H 1.043888 -0.455297 1.254977 0.083 Uiso 1 1 calc R U . . .
C118 C 0.7204(6) -0.3403(6) 0.7624(5) 0.083(3) Uani 1 1 d . . . . .
H118 H 0.684298 -0.360956 0.758200 0.100 Uiso 1 1 calc R U . . .
C119 C 0.7852(6) -0.3877(5) 0.7989(4) 0.076(2) Uani 1 1 d . . . . .
H119 H 0.794381 -0.441215 0.819014 0.092 Uiso 1 1 calc R U . . .
C120 C 0.7071(5) -0.2625(6) 0.7316(5) 0.081(2) Uani 1 1 d . . . . .
H120 H 0.663013 -0.229686 0.704413 0.097 Uiso 1 1 calc R U . . .
O9 O 0.7020(4) -0.0757(4) 0.8297(4) 0.0940(19) Uani 1 1 d . . . . .
C121 C 0.6639(6) -0.1140(7) 0.8316(6) 0.101(3) Uani 1 1 d . U . . .
H121 H 0.630552 -0.093642 0.793135 0.122 Uiso 1 1 calc R U . . .
C122 C 0.7137(7) -0.2124(8) 0.9455(7) 0.158(5) Uani 1 1 d D U . . .
H12G H 0.681703 -0.214239 0.987946 0.237 Uiso 1 1 calc R U . . .
H12H H 0.745930 -0.180473 0.936630 0.237 Uiso 1 1 calc R U . . .
H12I H 0.745150 -0.263951 0.953879 0.237 Uiso 1 1 calc R U . . .
C123 C 0.6395(9) -0.2434(8) 0.8969(10) 0.181(6) Uani 1 1 d D U . . .
H12J H 0.596521 -0.225567 0.866333 0.271 Uiso 1 1 calc R U . . .
H12K H 0.624026 -0.265452 0.947593 0.271 Uiso 1 1 calc R U . . .
H12L H 0.679900 -0.282036 0.886713 0.271 Uiso 1 1 calc R U . . .
N13 N 0.6662(5) -0.1802(5) 0.8825(6) 0.108(3) Uani 1 1 d D U . . .
F1 F 0.2641(3) 0.3346(3) 0.5559(2) 0.0916(16) Uani 1 1 d . . . . .
F2 F 0.2468(4) 0.2981(5) 0.6731(3) 0.168(4) Uani 1 1 d . . . . .
F3 F 0.3289(4) 0.2192(3) 0.6338(4) 0.126(2) Uani 1 1 d . . . . .
F4 F 0.3540(4) 0.3164(3) 0.6237(4) 0.122(2) Uani 1 1 d . . . . .
B1 B 0.2967(5) 0.2912(4) 0.6215(4) 0.0517(17) Uani 1 1 d . . . . .
F5 F 0.8500(3) 0.2445(3) 0.0654(3) 0.0945(16) Uani 1 1 d . . . . .
F6 F 0.8447(3) 0.2798(3) 0.1520(3) 0.0869(14) Uani 1 1 d . . . . .
F7 F 0.7691(3) 0.3547(3) 0.0555(3) 0.118(2) Uani 1 1 d . . . . .
F8 F 0.7503(3) 0.2456(4) 0.1389(4) 0.128(2) Uani 1 1 d . . . . .
B2 B 0.8022(4) 0.2822(5) 0.1018(4) 0.0553(18) Uani 1 1 d . . . . .
O11 O 1.0296(3) -0.0446(3) 0.7226(3) 0.0726(14) Uani 1 1 d . . . . .
N15 N 1.0885(4) -0.0183(3) 0.7898(4) 0.0698(17) Uani 1 1 d . . . . .
C127 C 1.0725(5) -0.0623(5) 0.7685(4) 0.073(2) Uani 1 1 d . . . . .
H127 H 1.098159 -0.114983 0.792349 0.087 Uiso 1 1 calc R U . . .
C128 C 1.1374(6) -0.0456(6) 0.8484(6) 0.110(3) Uani 1 1 d . U . . .
H12M H 1.107137 -0.046583 0.891548 0.165 Uiso 1 1 calc R U . . .
H12N H 1.168530 -0.011829 0.835905 0.165 Uiso 1 1 calc R U . . .
H12O H 1.169832 -0.097084 0.857742 0.165 Uiso 1 1 calc R U . . .
C129 C 1.0579(9) 0.0589(8) 0.7534(9) 0.169(6) Uani 1 1 d . U . . .
H12P H 1.057516 0.073053 0.701784 0.254 Uiso 1 1 calc R U . . .
H12Q H 1.087988 0.084806 0.761574 0.254 Uiso 1 1 calc R U . . .
H12R H 1.006292 0.073952 0.770699 0.254 Uiso 1 1 calc R U . . .
O12 O 0.4543(5) 0.4012(5) 0.1467(4) 0.116(2) Uani 1 1 d . . . . .
N16 N 0.5516(4) 0.3371(3) 0.0983(4) 0.0692(17) Uani 1 1 d . . . . .
C130 C 0.4854(7) 0.3488(6) 0.1321(5) 0.093(3) Uani 1 1 d . . . . .
H130 H 0.460236 0.311404 0.146134 0.111 Uiso 1 1 calc R U . . .
C131 C 0.5864(6) 0.3967(6) 0.0732(8) 0.127(5) Uani 1 1 d . . . . .
H13C H 0.575261 0.429810 0.022246 0.190 Uiso 1 1 calc R U . . .
H13D H 0.640879 0.374387 0.079279 0.190 Uiso 1 1 calc R U . . .
H13E H 0.566630 0.426544 0.101055 0.190 Uiso 1 1 calc R U . . .
C132 C 0.5875(7) 0.2757(5) 0.0789(6) 0.107(4) Uani 1 1 d . . . . .
H13F H 0.559142 0.238514 0.099666 0.161 Uiso 1 1 calc R U . . .
H13G H 0.638829 0.251193 0.097202 0.161 Uiso 1 1 calc R U . . .
H13H H 0.589069 0.295280 0.026362 0.161 Uiso 1 1 calc R U . . .
O13 O 0.6759(5) 0.2748(5) 0.3802(5) 0.148(3) Uani 1 1 d D U . . .
N17 N 0.7191(4) 0.3708(4) 0.3054(4) 0.0773(19) Uani 1 1 d . U . . .
C133 C 0.6915(5) 0.3786(6) 0.2401(5) 0.089(3) Uani 1 1 d . U . . .
H13I H 0.668129 0.432532 0.209476 0.134 Uiso 1 1 calc R U . . .
H13J H 0.654256 0.350954 0.252978 0.134 Uiso 1 1 calc R U . . .
H13K H 0.733609 0.357680 0.213906 0.134 Uiso 1 1 calc R U . . .
C134 C 0.7632(5) 0.4213(5) 0.2936(5) 0.090(3) Uani 1 1 d . U . . .
H13L H 0.809356 0.408867 0.266747 0.135 Uiso 1 1 calc R U . . .
H13M H 0.776091 0.414998 0.340018 0.135 Uiso 1 1 calc R U . . .
H13N H 0.733688 0.474148 0.265938 0.135 Uiso 1 1 calc R U . . .
C135 C 0.7116(6) 0.3197(6) 0.3688(6) 0.102(3) Uani 1 1 d D U . . .
H135 H 0.734168 0.316155 0.408143 0.123 Uiso 1 1 calc R U . . .
O14 O 0.7920(6) 0.6252(6) 0.1772(6) 0.152(3) Uani 1 1 d . U . . .
N18 N 0.8552(4) 0.7095(4) 0.1552(4) 0.082(2) Uani 1 1 d . U . . .
C136 C 0.8231(5) 0.6555(6) 0.1944(6) 0.088(3) Uani 1 1 d . . . . .
H136 H 0.825398 0.638184 0.244882 0.105 Uiso 1 1 calc R U . . .
C137 C 0.8929(7) 0.7367(6) 0.1854(7) 0.126(4) Uani 1 1 d . U . . .
H13O H 0.878858 0.721260 0.236377 0.188 Uiso 1 1 calc R U . . .
H13P H 0.878868 0.792310 0.160168 0.188 Uiso 1 1 calc R U . . .
H13Q H 0.947289 0.715612 0.180717 0.188 Uiso 1 1 calc R U . . .
C138 C 0.8560(9) 0.7388(9) 0.0809(8) 0.175(6) Uani 1 1 d . U . . .
H13R H 0.905518 0.716363 0.064224 0.262 Uiso 1 1 calc R U . . .
H13S H 0.845644 0.794110 0.060067 0.262 Uiso 1 1 calc R U . . .
H13T H 0.817432 0.726784 0.065851 0.262 Uiso 1 1 calc R U . . .
O15 O 0.4690(3) 0.0286(3) 0.7888(3) 0.0765(15) Uani 1 1 d . . . . .
N19 N 0.3615(3) 0.0167(3) 0.7661(3) 0.0640(15) Uani 1 1 d . . . . .
C139 C 0.4114(4) 0.0531(4) 0.7544(4) 0.0630(18) Uani 1 1 d . . . . .
H139 H 0.402046 0.102674 0.715948 0.076 Uiso 1 1 calc R U . . .
C140 C 0.2922(5) 0.0522(5) 0.7246(4) 0.081(2) Uani 1 1 d . . . . .
H14G H 0.249315 0.064904 0.754781 0.122 Uiso 1 1 calc R U . . .
H14H H 0.284997 0.016821 0.709095 0.122 Uiso 1 1 calc R U . . .
H14I H 0.296003 0.098726 0.682377 0.122 Uiso 1 1 calc R U . . .
C141 C 0.3682(6) -0.0568(5) 0.8254(5) 0.100(3) Uani 1 1 d . . . . .
H14J H 0.381861 -0.095499 0.807151 0.150 Uiso 1 1 calc R U . . .
H14K H 0.320052 -0.056771 0.851594 0.150 Uiso 1 1 calc R U . . .
H14L H 0.407202 -0.068307 0.857853 0.150 Uiso 1 1 calc R U . . .
N20 N 1.0499(4) 0.3095(5) 0.6249(4) 0.084(2) Uani 1 1 d . U . . .
C142 C 1.1060(7) 0.2612(6) 0.6001(6) 0.111(3) Uani 1 1 d . U . . .
H14M H 1.142518 0.287467 0.570181 0.167 Uiso 1 1 calc R U . . .
H14N H 1.082945 0.247120 0.571459 0.167 Uiso 1 1 calc R U . . .
H14O H 1.131549 0.215209 0.641191 0.167 Uiso 1 1 calc R U . . .
O16 O 0.9848(8) 0.3968(8) 0.6542(8) 0.236(6) Uani 1 1 d D U . . .
C143 C 1.0452(8) 0.3746(8) 0.6187(8) 0.143(4) Uani 1 1 d D U . . .
H143 H 1.079421 0.402876 0.592729 0.172 Uiso 1 1 calc R U . . .
C144 C 0.9909(8) 0.2801(10) 0.6667(9) 0.190(6) Uani 1 1 d . U . . .
H14P H 0.959158 0.277816 0.635642 0.286 Uiso 1 1 calc R U . . .
H14Q H 0.960575 0.313305 0.689109 0.286 Uiso 1 1 calc R U . . .
H14R H 1.012389 0.228922 0.704227 0.286 Uiso 1 1 calc R U . . .
N125 N 0.8035(4) 0.1014(4) 0.6550(4) 0.0779(16) Uani 1 1 d D U . . .
C145 C 0.784(2) 0.1599(19) 0.5839(18) 0.091(3) Uani 0.5 1 d D U P A 2
H145 H 0.751257 0.165859 0.550730 0.110 Uiso 0.5 1 calc R U P A 2
C124 C 0.7633(12) 0.0516(11) 0.6669(12) 0.092(4) Uani 0.5 1 d D U P A 2
H12A H 0.729577 0.048371 0.708536 0.138 Uiso 0.5 1 calc R U P A 2
H12B H 0.798351 0.001143 0.676181 0.138 Uiso 0.5 1 calc R U P A 2
H12C H 0.733728 0.070143 0.624324 0.138 Uiso 0.5 1 calc R U P A 2
C126 C 0.8666(10) 0.1110(9) 0.6758(9) 0.075(3) Uani 0.5 1 d D U P A 1
H126 H 0.890357 0.071306 0.719052 0.090 Uiso 0.5 1 calc R U P A 1
O146 O 0.8930(7) 0.1630(7) 0.6455(7) 0.084(3) Uani 0.5 1 d D U P A 1
O10 O 0.8225(9) 0.2004(9) 0.5774(9) 0.117(4) Uani 0.5 1 d D U P A 2
C125 C 0.8572(9) 0.0766(10) 0.7040(8) 0.077(3) Uani 0.5 1 d D U P A 2
H12D H 0.894532 0.030025 0.704703 0.116 Uiso 0.5 1 calc R U P A 2
H12E H 0.833797 0.066064 0.751749 0.116 Uiso 0.5 1 calc R U P A 2
H12F H 0.882009 0.115827 0.690669 0.116 Uiso 0.5 1 calc R U P A 2
C147 C 0.775(2) 0.1661(18) 0.5944(15) 0.091(4) Uani 0.5 1 d D U P A 1
H14A H 0.807235 0.199427 0.580007 0.136 Uiso 0.5 1 calc R U P A 1
H14B H 0.774257 0.152465 0.555465 0.136 Uiso 0.5 1 calc R U P A 1
H14C H 0.724128 0.192528 0.604478 0.136 Uiso 0.5 1 calc R U P A 1
C146 C 0.7746(12) 0.0409(10) 0.6916(10) 0.085(4) Uani 0.5 1 d D U P A 1
H14D H 0.728534 0.055855 0.717434 0.128 Uiso 0.5 1 calc R U P A 1
H14E H 0.811612 -0.001827 0.726068 0.128 Uiso 0.5 1 calc R U P A 1
H14F H 0.763140 0.025660 0.657422 0.128 Uiso 0.5 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au01 C1 2.015(5) . ?
Au01 C4 2.016(5) . ?
O1 C18 1.213(6) . ?
O2 C21 1.202(6) . ?
O3 C22 1.206(6) . ?
O4 C29 1.211(6) . ?
N1 C1 1.349(7) . ?
N1 C13 1.481(7) . ?
N1 C36 1.377(7) . ?
N2 C1 1.361(7) . ?
N2 C20 1.439(7) . ?
N2 C28 1.388(7) . ?
N3 C22 1.393(7) . ?
N3 C29 1.403(7) . ?
N3 C38 1.461(7) . ?
N4 C18 1.404(7) . ?
N4 C21 1.401(7) . ?
N4 C27 1.450(7) . ?
N5 C4 1.355(7) . ?
N5 C35 1.459(8) . ?
N5 C59 1.370(8) . ?
N6 C4 1.345(7) . ?
N6 C42 1.433(9) . ?
N6 C58 1.378(8) . ?
C2 C11 1.382(8) . ?
C2 C13 1.520(8) . ?
C2 C26 1.388(8) . ?
C3 C6 1.413(7) . ?
C3 C7 1.374(7) . ?
C3 C21 1.480(7) . ?
C5 C6 1.421(7) . ?
C5 C9 1.373(7) . ?
C5 C18 1.479(7) . ?
C6 C8 1.408(7) . ?
C7 H7 0.9500 . ?
C7 C14 1.396(8) . ?
C8 C10 1.410(7) . ?
C8 C17 1.413(7) . ?
C9 H9 0.9500 . ?
C9 C12 1.400(7) . ?
C10 C14 1.374(7) . ?
C10 C29 1.479(8) . ?
C11 H11 0.9500 . ?
C11 C32 1.376(8) . ?
C12 H12 0.9500 . ?
C12 C17 1.377(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 0.9500 . ?
C15 C19 1.493(8) . ?
C15 C27 1.386(8) . ?
C15 C30 1.402(8) . ?
C16 H16 0.9500 . ?
C16 C19 1.390(8) . ?
C16 C26 1.381(8) . ?
C17 C22 1.486(7) . ?
C19 C32 1.394(8) . ?
C20 C23 1.386(8) . ?
C20 C25 1.379(8) . ?
C23 H23 0.9500 . ?
C23 C41 1.378(9) . ?
C24 C38 1.380(8) . ?
C24 C39 1.401(8) . ?
C24 C49 1.496(8) . ?
C25 H25 0.9500 . ?
C25 C33 1.389(8) . ?
C26 H26 0.9500 . ?
C27 C34 1.387(8) . ?
C28 H28 0.9500 . ?
C28 C36 1.336(9) . ?
C30 H30 0.9500 . ?
C30 C40 1.390(8) . ?
C31 H31 0.9500 . ?
C31 C34 1.381(8) . ?
C31 C40 1.387(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C50 1.386(9) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C45 1.516(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C42 1.373(8) . ?
C37 C53 1.393(10) . ?
C38 C43 1.381(8) . ?
C39 H39 0.9500 . ?
C39 C51 1.383(9) . ?
C40 C57 1.513(8) . ?
C41 H41 0.9500 . ?
C41 C50 1.391(10) . ?
C42 C47 1.385(10) . ?
C43 H43 0.9500 . ?
C43 C54 1.397(8) . ?
C44 H44 0.9500 . ?
C44 C49 1.387(8) . ?
C44 C52 1.392(8) . ?
C45 C48 1.381(8) . ?
C45 C52 1.376(8) . ?
C46 H46 0.9500 . ?
C46 C48 1.377(9) . ?
C46 C49 1.387(9) . ?
C47 H47 0.9500 . ?
C47 C55 1.369(11) . ?
C48 H48 0.9500 . ?
C50 H50 0.9500 . ?
C51 C54 1.363(9) . ?
C51 C60 1.511(9) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C56 1.372(11) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.384(12) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C59 1.337(11) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
Au02 C62 2.023(5) . ?
Au02 C78 2.021(5) . ?
O5 C87 1.201(6) . ?
O6 C80 1.218(6) . ?
O7 C69 1.218(6) . ?
O8 C101 1.212(6) . ?
N7 C62 1.342(7) . ?
N7 C91 1.454(7) . ?
N7 C100 1.385(7) . ?
N8 C69 1.403(7) . ?
N8 C88 1.464(6) . ?
N8 C101 1.398(6) . ?
N9 C78 1.343(8) . ?
N9 C79 1.456(8) . ?
N9 C104 1.382(8) . ?
N14 C80 1.400(6) . ?
N14 C87 1.410(7) . ?
N14 C99 1.454(6) . ?
N11 C78 1.361(7) . ?
N11 C85 1.395(8) . ?
N11 C95 1.439(8) . ?
N12 C62 1.364(7) . ?
N12 C105 1.429(8) . ?
N12 C110 1.381(7) . ?
C61 H61 0.9500 . ?
C61 C63 1.396(7) . ?
C61 C66 1.374(7) . ?
C63 H63 0.9500 . ?
C63 C72 1.376(7) . ?
C64 H64 0.9500 . ?
C64 C70 1.388(7) . ?
C64 C73 1.412(8) . ?
C65 H65 0.9500 . ?
C65 C68 1.385(8) . ?
C65 C76 1.388(8) . ?
C66 C67 1.416(7) . ?
C66 C80 1.478(7) . ?
C67 C70 1.404(7) . ?
C67 C71 1.410(7) . ?
C68 C79 1.510(8) . ?
C68 C97 1.383(8) . ?
C69 C72 1.471(7) . ?
C70 C87 1.485(7) . ?
C71 C72 1.408(7) . ?
C71 C83 1.415(7) . ?
C73 H73 0.9500 . ?
C73 C83 1.376(7) . ?
C74 C76 1.382(8) . ?
C74 C93 1.489(7) . ?
C74 C107 1.407(8) . ?
C75 C77 1.493(8) . ?
C75 C81 1.401(8) . ?
C75 C88 1.393(8) . ?
C76 H76 0.9500 . ?
C77 C96 1.392(8) . ?
C77 C115 1.399(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C81 H81 0.9500 . ?
C81 C94 1.386(9) . ?
C82 H82 0.9500 . ?
C82 C86 1.381(8) . ?
C82 C96 1.385(8) . ?
C83 C101 1.486(7) . ?
C84 H84 0.9500 . ?
C84 C95 1.391(8) . ?
C84 C106 1.391(10) . ?
C85 H85 0.9500 . ?
C85 C104 1.334(10) . ?
C86 C91 1.516(8) . ?
C86 C114 1.384(8) . ?
C88 C102 1.383(8) . ?
C89 H89 0.9500 . ?
C89 C92 1.386(8) . ?
C89 C98 1.399(8) . ?
C90 H90 0.9500 . ?
C90 C93 1.404(8) . ?
C90 C98 1.379(8) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92 0.9500 . ?
C92 C99 1.382(8) . ?
C93 C99 1.394(7) . ?
C94 C103 1.381(9) . ?
C94 C109 1.521(8) . ?
C95 C113 1.385(9) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C97 C107 1.371(8) . ?
C98 C108 1.517(8) . ?
C100 H100 0.9500 . ?
C100 C110 1.339(9) . ?
C102 H102 0.9500 . ?
C102 C103 1.389(8) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C111 1.391(9) . ?
C105 C112 1.380(9) . ?
C106 H106 0.9500 . ?
C106 C116 1.374(10) . ?
C107 H107 0.9500 . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C111 C120 1.382(11) . ?
C112 H112 0.9500 . ?
C112 C119 1.386(11) . ?
C113 H113 0.9500 . ?
C113 C117 1.368(11) . ?
C114 H114 0.9500 . ?
C114 C115 1.375(9) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C116 C117 1.378(11) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C118 C119 1.365(13) . ?
C118 C120 1.382(13) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
O9 C121 1.219(12) . ?
C121 H121 0.9500 . ?
C121 N13 1.286(13) . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C122 N13 1.475(9) . ?
C123 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C123 H12L 0.9800 . ?
C123 N13 1.444(9) . ?
F1 B1 1.360(8) . ?
F2 B1 1.337(9) . ?
F3 B1 1.322(9) . ?
F4 B1 1.363(9) . ?
F5 B2 1.358(9) . ?
F6 B2 1.396(9) . ?
F7 B2 1.350(9) . ?
F8 B2 1.357(9) . ?
O11 C127 1.205(9) . ?
N15 C127 1.309(10) . ?
N15 C128 1.437(10) . ?
N15 C129 1.372(15) . ?
C127 H127 0.9500 . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?
C129 H12P 0.9800 . ?
C129 H12Q 0.9800 . ?
C129 H12R 0.9800 . ?
O12 C130 1.195(12) . ?
N16 C130 1.335(12) . ?
N16 C131 1.436(11) . ?
N16 C132 1.430(11) . ?
C130 H130 0.9500 . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
O13 C135 1.240(8) . ?
N17 C133 1.463(11) . ?
N17 C134 1.459(11) . ?
N17 C135 1.286(12) . ?
C133 H13I 0.9800 . ?
C133 H13J 0.9800 . ?
C133 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C134 H13M 0.9800 . ?
C134 H13N 0.9800 . ?
C135 H135 0.9500 . ?
O14 C136 1.179(11) . ?
N18 C136 1.319(12) . ?
N18 C137 1.402(13) . ?
N18 C138 1.384(15) . ?
C136 H136 0.9500 . ?
C137 H13O 0.9800 . ?
C137 H13P 0.9800 . ?
C137 H13Q 0.9800 . ?
C138 H13R 0.9800 . ?
C138 H13S 0.9800 . ?
C138 H13T 0.9800 . ?
O15 C139 1.229(8) . ?
N19 C139 1.322(9) . ?
N19 C140 1.467(9) . ?
N19 C141 1.439(9) . ?
C139 H139 0.9500 . ?
C140 H14G 0.9800 . ?
C140 H14H 0.9800 . ?
C140 H14I 0.9800 . ?
C141 H14J 0.9800 . ?
C141 H14K 0.9800 . ?
C141 H14L 0.9800 . ?
N20 C142 1.405(12) . ?
N20 C143 1.266(15) . ?
N20 C144 1.421(15) . ?
C142 H14M 0.9800 . ?
C142 H14N 0.9800 . ?
C142 H14O 0.9800 . ?
O16 C143 1.318(9) . ?
C143 H143 0.9500 . ?
C144 H14P 0.9800 . ?
C144 H14Q 0.9800 . ?
C144 H14R 0.9800 . ?
N125 C145 1.43(3) . ?
N125 C124 1.388(9) . ?
N125 C126 1.434(17) . ?
N125 C125 1.362(9) . ?
N125 C147 1.369(13) . ?
N125 C146 1.377(9) . ?
C145 H145 0.9500 . ?
C145 O10 1.226(13) . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
C126 H126 0.9500 . ?
C126 O146 1.199(9) . ?
C125 H12D 0.9800 . ?
C125 H12E 0.9800 . ?
C125 H12F 0.9800 . ?
C147 H14A 0.9800 . ?
C147 H14B 0.9800 . ?
C147 H14C 0.9800 . ?
C146 H14D 0.9800 . ?
C146 H14E 0.9800 . ?
C146 H14F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au01 C4 177.8(2) . . ?
C1 N1 C13 124.4(4) . . ?
C1 N1 C36 111.2(5) . . ?
C36 N1 C13 124.4(5) . . ?
C1 N2 C20 125.9(4) . . ?
C1 N2 C28 110.7(5) . . ?
C28 N2 C20 123.4(5) . . ?
C22 N3 C29 125.6(4) . . ?
C22 N3 C38 116.6(4) . . ?
C29 N3 C38 117.7(4) . . ?
N1 C1 Au01 127.4(4) . . ?
N1 C1 N2 104.3(4) . . ?
N2 C1 Au01 128.3(4) . . ?
C18 N4 C27 117.1(4) . . ?
C21 N4 C18 125.5(4) . . ?
C21 N4 C27 117.3(4) . . ?
C4 N5 C35 125.3(5) . . ?
C4 N5 C59 110.6(6) . . ?
C59 N5 C35 123.9(5) . . ?
C4 N6 C42 124.0(5) . . ?
C4 N6 C58 110.3(6) . . ?
C58 N6 C42 125.6(5) . . ?
C11 C2 C13 120.1(5) . . ?
C11 C2 C26 118.7(5) . . ?
C26 C2 C13 121.1(5) . . ?
C6 C3 C21 120.2(4) . . ?
C7 C3 C6 119.6(5) . . ?
C7 C3 C21 120.2(5) . . ?
N5 C4 Au01 128.1(4) . . ?
N6 C4 Au01 126.8(4) . . ?
N6 C4 N5 105.1(5) . . ?
C6 C5 C18 119.6(4) . . ?
C9 C5 C6 120.5(5) . . ?
C9 C5 C18 119.9(4) . . ?
C3 C6 C5 121.1(5) . . ?
C8 C6 C3 119.7(4) . . ?
C8 C6 C5 119.1(4) . . ?
C3 C7 H7 119.6 . . ?
C3 C7 C14 120.8(5) . . ?
C14 C7 H7 119.6 . . ?
C6 C8 C10 119.2(5) . . ?
C6 C8 C17 119.2(4) . . ?
C10 C8 C17 121.5(5) . . ?
C5 C9 H9 119.9 . . ?
C5 C9 C12 120.1(5) . . ?
C12 C9 H9 119.9 . . ?
C8 C10 C29 119.4(5) . . ?
C14 C10 C8 120.1(5) . . ?
C14 C10 C29 120.5(5) . . ?
C2 C11 H11 119.9 . . ?
C32 C11 C2 120.2(5) . . ?
C32 C11 H11 119.9 . . ?
C9 C12 H12 119.7 . . ?
C17 C12 C9 120.6(5) . . ?
C17 C12 H12 119.7 . . ?
N1 C13 C2 114.0(4) . . ?
N1 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
C2 C13 H13A 108.8 . . ?
C2 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C7 C14 H14 119.7 . . ?
C10 C14 C7 120.5(5) . . ?
C10 C14 H14 119.7 . . ?
C27 C15 C19 124.3(5) . . ?
C27 C15 C30 117.3(5) . . ?
C30 C15 C19 118.4(5) . . ?
C19 C16 H16 119.3 . . ?
C26 C16 H16 119.3 . . ?
C26 C16 C19 121.4(5) . . ?
C8 C17 C22 119.9(4) . . ?
C12 C17 C8 120.4(5) . . ?
C12 C17 C22 119.7(4) . . ?
O1 C18 N4 120.8(5) . . ?
O1 C18 C5 122.2(5) . . ?
N4 C18 C5 117.0(4) . . ?
C16 C19 C15 123.7(5) . . ?
C16 C19 C32 116.8(5) . . ?
C32 C19 C15 119.3(5) . . ?
C23 C20 N2 118.8(5) . . ?
C25 C20 N2 120.6(5) . . ?
C25 C20 C23 120.6(5) . . ?
O2 C21 N4 120.3(5) . . ?
O2 C21 C3 123.2(5) . . ?
N4 C21 C3 116.5(4) . . ?
O3 C22 N3 120.9(5) . . ?
O3 C22 C17 123.1(5) . . ?
N3 C22 C17 116.0(4) . . ?
C20 C23 H23 120.0 . . ?
C41 C23 C20 120.1(6) . . ?
C41 C23 H23 120.0 . . ?
C38 C24 C39 116.7(6) . . ?
C38 C24 C49 125.9(5) . . ?
C39 C24 C49 117.3(5) . . ?
C20 C25 H25 120.3 . . ?
C20 C25 C33 119.3(6) . . ?
C33 C25 H25 120.3 . . ?
C2 C26 H26 119.7 . . ?
C16 C26 C2 120.6(5) . . ?
C16 C26 H26 119.7 . . ?
C15 C27 N4 121.2(5) . . ?
C15 C27 C34 121.3(5) . . ?
C34 C27 N4 117.4(5) . . ?
N2 C28 H28 126.7 . . ?
C36 C28 N2 106.5(5) . . ?
C36 C28 H28 126.7 . . ?
O4 C29 N3 120.2(5) . . ?
O4 C29 C10 123.1(5) . . ?
N3 C29 C10 116.7(4) . . ?
C15 C30 H30 118.9 . . ?
C40 C30 C15 122.2(6) . . ?
C40 C30 H30 118.9 . . ?
C34 C31 H31 119.9 . . ?
C34 C31 C40 120.1(5) . . ?
C40 C31 H31 119.9 . . ?
C11 C32 C19 122.2(5) . . ?
C11 C32 H32 118.9 . . ?
C19 C32 H32 118.9 . . ?
C25 C33 H33 119.9 . . ?
C50 C33 C25 120.3(6) . . ?
C50 C33 H33 119.9 . . ?
C27 C34 H34 119.9 . . ?
C31 C34 C27 120.3(6) . . ?
C31 C34 H34 119.8 . . ?
N5 C35 H35A 109.3 . . ?
N5 C35 H35B 109.3 . . ?
N5 C35 C45 111.5(5) . . ?
H35A C35 H35B 108.0 . . ?
C45 C35 H35A 109.3 . . ?
C45 C35 H35B 109.3 . . ?
N1 C36 H36 126.4 . . ?
C28 C36 N1 107.3(5) . . ?
C28 C36 H36 126.4 . . ?
C42 C37 H37 120.1 . . ?
C42 C37 C53 119.8(7) . . ?
C53 C37 H37 120.1 . . ?
C24 C38 N3 120.1(5) . . ?
C24 C38 C43 121.6(5) . . ?
C43 C38 N3 118.3(5) . . ?
C24 C39 H39 118.5 . . ?
C51 C39 C24 122.9(6) . . ?
C51 C39 H39 118.5 . . ?
C30 C40 C57 120.4(6) . . ?
C31 C40 C30 118.8(5) . . ?
C31 C40 C57 120.8(6) . . ?
C23 C41 H41 120.1 . . ?
C23 C41 C50 119.7(6) . . ?
C50 C41 H41 120.1 . . ?
C37 C42 N6 121.3(6) . . ?
C37 C42 C47 120.2(7) . . ?
C47 C42 N6 118.4(6) . . ?
C38 C43 H43 120.2 . . ?
C38 C43 C54 119.6(6) . . ?
C54 C43 H43 120.2 . . ?
C49 C44 H44 119.5 . . ?
C49 C44 C52 121.0(6) . . ?
C52 C44 H44 119.5 . . ?
C48 C45 C35 121.1(5) . . ?
C52 C45 C35 120.7(5) . . ?
C52 C45 C48 118.1(6) . . ?
C48 C46 H46 119.2 . . ?
C48 C46 C49 121.7(6) . . ?
C49 C46 H46 119.2 . . ?
C42 C47 H47 120.2 . . ?
C55 C47 C42 119.6(7) . . ?
C55 C47 H47 120.2 . . ?
C45 C48 H48 119.5 . . ?
C46 C48 C45 120.9(6) . . ?
C46 C48 H48 119.5 . . ?
C44 C49 C24 122.9(6) . . ?
C44 C49 C46 117.2(6) . . ?
C46 C49 C24 119.6(5) . . ?
C33 C50 C41 119.9(6) . . ?
C33 C50 H50 120.0 . . ?
C41 C50 H50 120.0 . . ?
C39 C51 C60 120.7(7) . . ?
C54 C51 C39 118.5(6) . . ?
C54 C51 C60 120.8(6) . . ?
C44 C52 H52 119.5 . . ?
C45 C52 C44 121.0(5) . . ?
C45 C52 H52 119.5 . . ?
C37 C53 H53 120.0 . . ?
C56 C53 C37 119.9(7) . . ?
C56 C53 H53 120.0 . . ?
C43 C54 H54 119.7 . . ?
C51 C54 C43 120.6(6) . . ?
C51 C54 H54 119.7 . . ?
C47 C55 H55 119.7 . . ?
C47 C55 C56 120.7(8) . . ?
C56 C55 H55 119.7 . . ?
C53 C56 C55 119.8(8) . . ?
C53 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C40 C57 H57A 109.5 . . ?
C40 C57 H57B 109.5 . . ?
C40 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N6 C58 H58 126.4 . . ?
C59 C58 N6 107.3(6) . . ?
C59 C58 H58 126.4 . . ?
N5 C59 H59 126.6 . . ?
C58 C59 N5 106.8(6) . . ?
C58 C59 H59 126.6 . . ?
C51 C60 H60A 109.5 . . ?
C51 C60 H60B 109.5 . . ?
C51 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C78 Au02 C62 175.9(2) . . ?
C62 N7 C91 124.7(5) . . ?
C62 N7 C100 111.2(5) . . ?
C100 N7 C91 123.9(5) . . ?
C69 N8 C88 116.2(4) . . ?
C101 N8 C69 125.2(4) . . ?
C101 N8 C88 118.5(4) . . ?
C78 N9 C79 125.1(5) . . ?
C78 N9 C104 111.6(5) . . ?
C104 N9 C79 122.9(5) . . ?
C80 N14 C87 124.7(4) . . ?
C80 N14 C99 117.1(4) . . ?
C87 N14 C99 117.5(4) . . ?
C78 N11 C85 110.1(5) . . ?
C78 N11 C95 126.5(5) . . ?
C85 N11 C95 123.2(5) . . ?
C62 N12 C105 125.6(5) . . ?
C62 N12 C110 110.1(5) . . ?
C110 N12 C105 124.1(5) . . ?
C63 C61 H61 120.0 . . ?
C66 C61 H61 120.0 . . ?
C66 C61 C63 120.0(5) . . ?
N7 C62 Au02 126.1(4) . . ?
N7 C62 N12 104.8(5) . . ?
N12 C62 Au02 129.0(4) . . ?
C61 C63 H63 119.6 . . ?
C72 C63 C61 120.8(5) . . ?
C72 C63 H63 119.6 . . ?
C70 C64 H64 119.9 . . ?
C70 C64 C73 120.2(5) . . ?
C73 C64 H64 119.9 . . ?
C68 C65 H65 119.6 . . ?
C68 C65 C76 120.9(5) . . ?
C76 C65 H65 119.6 . . ?
C61 C66 C67 120.4(5) . . ?
C61 C66 C80 119.8(5) . . ?
C67 C66 C80 119.8(4) . . ?
C70 C67 C66 121.1(5) . . ?
C70 C67 C71 119.7(4) . . ?
C71 C67 C66 119.2(4) . . ?
C65 C68 C79 123.7(5) . . ?
C97 C68 C65 118.5(5) . . ?
C97 C68 C79 117.8(5) . . ?
O7 C69 N8 120.2(5) . . ?
O7 C69 C72 122.7(5) . . ?
N8 C69 C72 117.1(4) . . ?
C64 C70 C67 120.0(5) . . ?
C64 C70 C87 119.8(5) . . ?
C67 C70 C87 120.2(4) . . ?
C67 C71 C83 119.6(4) . . ?
C72 C71 C67 119.2(4) . . ?
C72 C71 C83 121.2(5) . . ?
C63 C72 C69 120.2(4) . . ?
C63 C72 C71 120.3(5) . . ?
C71 C72 C69 119.5(4) . . ?
C64 C73 H73 119.8 . . ?
C83 C73 C64 120.4(5) . . ?
C83 C73 H73 119.8 . . ?
C76 C74 C93 124.8(5) . . ?
C76 C74 C107 117.1(5) . . ?
C107 C74 C93 118.1(5) . . ?
C81 C75 C77 118.2(5) . . ?
C88 C75 C77 124.6(5) . . ?
C88 C75 C81 117.2(5) . . ?
C65 C76 H76 119.4 . . ?
C74 C76 C65 121.2(5) . . ?
C74 C76 H76 119.4 . . ?
C96 C77 C75 122.8(5) . . ?
C96 C77 C115 117.3(5) . . ?
C115 C77 C75 119.8(5) . . ?
N9 C78 Au02 124.0(4) . . ?
N9 C78 N11 104.6(5) . . ?
N11 C78 Au02 131.1(4) . . ?
N9 C79 C68 112.7(5) . . ?
N9 C79 H79A 109.1 . . ?
N9 C79 H79B 109.1 . . ?
C68 C79 H79A 109.1 . . ?
C68 C79 H79B 109.1 . . ?
H79A C79 H79B 107.8 . . ?
O6 C80 N14 120.1(5) . . ?
O6 C80 C66 122.7(5) . . ?
N14 C80 C66 117.2(4) . . ?
C75 C81 H81 118.9 . . ?
C94 C81 C75 122.2(6) . . ?
C94 C81 H81 118.9 . . ?
C86 C82 H82 119.7 . . ?
C86 C82 C96 120.6(5) . . ?
C96 C82 H82 119.7 . . ?
C71 C83 C101 120.0(4) . . ?
C73 C83 C71 120.0(5) . . ?
C73 C83 C101 120.0(5) . . ?
C95 C84 H84 120.3 . . ?
C106 C84 H84 120.3 . . ?
C106 C84 C95 119.4(6) . . ?
N11 C85 H85 126.4 . . ?
C104 C85 N11 107.1(5) . . ?
C104 C85 H85 126.4 . . ?
C82 C86 C91 122.7(5) . . ?
C82 C86 C114 118.7(5) . . ?
C114 C86 C91 118.6(5) . . ?
O5 C87 N14 120.8(5) . . ?
O5 C87 C70 123.1(5) . . ?
N14 C87 C70 116.1(4) . . ?
C75 C88 N8 120.2(5) . . ?
C102 C88 N8 118.3(5) . . ?
C102 C88 C75 121.5(5) . . ?
C92 C89 H89 120.1 . . ?
C92 C89 C98 119.9(5) . . ?
C98 C89 H89 120.1 . . ?
C93 C90 H90 118.2 . . ?
C98 C90 H90 118.2 . . ?
C98 C90 C93 123.6(5) . . ?
N7 C91 C86 113.1(5) . . ?
N7 C91 H91A 109.0 . . ?
N7 C91 H91B 109.0 . . ?
C86 C91 H91A 109.0 . . ?
C86 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
C89 C92 H92 119.6 . . ?
C99 C92 C89 120.8(5) . . ?
C99 C92 H92 119.6 . . ?
C90 C93 C74 118.3(5) . . ?
C99 C93 C74 124.9(5) . . ?
C99 C93 C90 116.5(5) . . ?
C81 C94 C109 120.7(6) . . ?
C103 C94 C81 118.9(5) . . ?
C103 C94 C109 120.2(6) . . ?
C84 C95 N11 121.2(5) . . ?
C113 C95 N11 118.7(6) . . ?
C113 C95 C84 120.2(6) . . ?
C77 C96 H96 119.4 . . ?
C82 C96 C77 121.3(5) . . ?
C82 C96 H96 119.4 . . ?
C68 C97 H97 119.7 . . ?
C107 C97 C68 120.7(6) . . ?
C107 C97 H97 119.7 . . ?
C89 C98 C108 119.8(5) . . ?
C90 C98 C89 118.0(5) . . ?
C90 C98 C108 122.2(5) . . ?
C92 C99 N14 117.0(5) . . ?
C92 C99 C93 121.2(5) . . ?
C93 C99 N14 121.7(5) . . ?
N7 C100 H100 126.8 . . ?
C110 C100 N7 106.5(5) . . ?
C110 C100 H100 126.7 . . ?
O8 C101 N8 120.3(5) . . ?
O8 C101 C83 123.6(5) . . ?
N8 C101 C83 116.1(4) . . ?
C88 C102 H102 120.1 . . ?
C88 C102 C103 119.7(6) . . ?
C103 C102 H102 120.1 . . ?
C94 C103 C102 120.5(6) . . ?
C94 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
N9 C104 H104 126.7 . . ?
C85 C104 N9 106.6(6) . . ?
C85 C104 H104 126.7 . . ?
C111 C105 N12 118.7(6) . . ?
C112 C105 N12 121.2(6) . . ?
C112 C105 C111 120.1(6) . . ?
C84 C106 H106 120.1 . . ?
C116 C106 C84 119.8(7) . . ?
C116 C106 H106 120.1 . . ?
C74 C107 H107 119.2 . . ?
C97 C107 C74 121.6(6) . . ?
C97 C107 H107 119.2 . . ?
C98 C108 H10A 109.5 . . ?
C98 C108 H10B 109.5 . . ?
C98 C108 H10C 109.5 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C94 C109 H10D 109.5 . . ?
C94 C109 H10E 109.5 . . ?
C94 C109 H10F 109.5 . . ?
H10D C109 H10E 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
N12 C110 H110 126.3 . . ?
C100 C110 N12 107.4(5) . . ?
C100 C110 H110 126.3 . . ?
C105 C111 H111 120.2 . . ?
C120 C111 C105 119.7(7) . . ?
C120 C111 H111 120.2 . . ?
C105 C112 H112 120.3 . . ?
C105 C112 C119 119.3(7) . . ?
C119 C112 H112 120.3 . . ?
C95 C113 H113 120.2 . . ?
C117 C113 C95 119.6(7) . . ?
C117 C113 H113 120.2 . . ?
C86 C114 H114 119.5 . . ?
C115 C114 C86 120.9(6) . . ?
C115 C114 H114 119.5 . . ?
C77 C115 H115 119.4 . . ?
C114 C115 C77 121.1(6) . . ?
C114 C115 H115 119.4 . . ?
C106 C116 H116 119.9 . . ?
C106 C116 C117 120.2(7) . . ?
C117 C116 H116 119.9 . . ?
C113 C117 C116 120.8(7) . . ?
C113 C117 H117 119.6 . . ?
C116 C117 H117 119.6 . . ?
C119 C118 H118 119.9 . . ?
C119 C118 C120 120.2(8) . . ?
C120 C118 H118 119.9 . . ?
C112 C119 H119 119.7 . . ?
C118 C119 C112 120.7(8) . . ?
C118 C119 H119 119.7 . . ?
C111 C120 C118 119.9(8) . . ?
C111 C120 H120 120.1 . . ?
C118 C120 H120 120.1 . . ?
O9 C121 H121 118.0 . . ?
O9 C121 N13 124.1(11) . . ?
N13 C121 H121 117.9 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
N13 C122 H12G 109.5 . . ?
N13 C122 H12H 109.5 . . ?
N13 C122 H12I 109.4 . . ?
H12J C123 H12K 109.5 . . ?
H12J C123 H12L 109.5 . . ?
H12K C123 H12L 109.5 . . ?
N13 C123 H12J 109.5 . . ?
N13 C123 H12K 109.5 . . ?
N13 C123 H12L 109.5 . . ?
C121 N13 C122 120.1(11) . . ?
C121 N13 C123 138.6(13) . . ?
C123 N13 C122 101.0(12) . . ?
F1 B1 F4 108.9(7) . . ?
F2 B1 F1 110.2(6) . . ?
F2 B1 F4 107.9(7) . . ?
F3 B1 F1 113.0(7) . . ?
F3 B1 F2 111.8(8) . . ?
F3 B1 F4 104.8(7) . . ?
F5 B2 F6 107.1(6) . . ?
F7 B2 F5 109.8(7) . . ?
F7 B2 F6 111.0(7) . . ?
F7 B2 F8 111.3(6) . . ?
F8 B2 F5 110.0(7) . . ?
F8 B2 F6 107.5(7) . . ?
C127 N15 C128 124.1(7) . . ?
C127 N15 C129 118.4(8) . . ?
C129 N15 C128 117.5(9) . . ?
O11 C127 N15 128.4(8) . . ?
O11 C127 H127 115.8 . . ?
N15 C127 H127 115.8 . . ?
N15 C128 H12M 109.5 . . ?
N15 C128 H12N 109.5 . . ?
N15 C128 H12O 109.5 . . ?
H12M C128 H12N 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
N15 C129 H12P 109.5 . . ?
N15 C129 H12Q 109.5 . . ?
N15 C129 H12R 109.5 . . ?
H12P C129 H12Q 109.5 . . ?
H12P C129 H12R 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
C130 N16 C131 115.7(8) . . ?
C130 N16 C132 126.9(8) . . ?
C132 N16 C131 117.1(9) . . ?
O12 C130 N16 127.0(10) . . ?
O12 C130 H130 116.5 . . ?
N16 C130 H130 116.5 . . ?
N16 C131 H13C 109.5 . . ?
N16 C131 H13D 109.5 . . ?
N16 C131 H13E 109.5 . . ?
H13C C131 H13D 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
N16 C132 H13F 109.5 . . ?
N16 C132 H13G 109.5 . . ?
N16 C132 H13H 109.5 . . ?
H13F C132 H13G 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C134 N17 C133 114.9(7) . . ?
C135 N17 C133 124.2(9) . . ?
C135 N17 C134 120.6(9) . . ?
N17 C133 H13I 109.5 . . ?
N17 C133 H13J 109.5 . . ?
N17 C133 H13K 109.5 . . ?
H13I C133 H13J 109.5 . . ?
H13I C133 H13K 109.5 . . ?
H13J C133 H13K 109.5 . . ?
N17 C134 H13L 109.5 . . ?
N17 C134 H13M 109.5 . . ?
N17 C134 H13N 109.5 . . ?
H13L C134 H13M 109.5 . . ?
H13L C134 H13N 109.5 . . ?
H13M C134 H13N 109.5 . . ?
O13 C135 N17 121.9(11) . . ?
O13 C135 H135 119.0 . . ?
N17 C135 H135 119.0 . . ?
C136 N18 C137 122.8(9) . . ?
C136 N18 C138 120.0(11) . . ?
C138 N18 C137 117.1(11) . . ?
O14 C136 N18 130.7(12) . . ?
O14 C136 H136 114.7 . . ?
N18 C136 H136 114.7 . . ?
N18 C137 H13O 109.5 . . ?
N18 C137 H13P 109.5 . . ?
N18 C137 H13Q 109.5 . . ?
H13O C137 H13P 109.5 . . ?
H13O C137 H13Q 109.5 . . ?
H13P C137 H13Q 109.5 . . ?
N18 C138 H13R 109.5 . . ?
N18 C138 H13S 109.5 . . ?
N18 C138 H13T 109.5 . . ?
H13R C138 H13S 109.5 . . ?
H13R C138 H13T 109.5 . . ?
H13S C138 H13T 109.5 . . ?
C139 N19 C140 122.0(6) . . ?
C139 N19 C141 121.5(7) . . ?
C141 N19 C140 116.1(7) . . ?
O15 C139 N19 125.9(7) . . ?
O15 C139 H139 117.1 . . ?
N19 C139 H139 117.1 . . ?
N19 C140 H14G 109.5 . . ?
N19 C140 H14H 109.5 . . ?
N19 C140 H14I 109.5 . . ?
H14G C140 H14H 109.5 . . ?
H14G C140 H14I 109.5 . . ?
H14H C140 H14I 109.5 . . ?
N19 C141 H14J 109.5 . . ?
N19 C141 H14K 109.5 . . ?
N19 C141 H14L 109.5 . . ?
H14J C141 H14K 109.5 . . ?
H14J C141 H14L 109.5 . . ?
H14K C141 H14L 109.5 . . ?
C142 N20 C144 115.9(11) . . ?
C143 N20 C142 130.0(10) . . ?
C143 N20 C144 114.0(12) . . ?
N20 C142 H14M 109.5 . . ?
N20 C142 H14N 109.5 . . ?
N20 C142 H14O 109.5 . . ?
H14M C142 H14N 109.5 . . ?
H14M C142 H14O 109.5 . . ?
H14N C142 H14O 109.5 . . ?
N20 C143 O16 108.8(13) . . ?
N20 C143 H143 125.6 . . ?
O16 C143 H143 125.6 . . ?
N20 C144 H14P 109.5 . . ?
N20 C144 H14Q 109.5 . . ?
N20 C144 H14R 109.5 . . ?
H14P C144 H14Q 109.5 . . ?
H14P C144 H14R 109.5 . . ?
H14Q C144 H14R 109.5 . . ?
C124 N125 C145 105.2(14) . . ?
C125 N125 C145 137.3(13) . . ?
C125 N125 C124 116.1(13) . . ?
C147 N125 C126 106.6(13) . . ?
C147 N125 C146 127.1(15) . . ?
C146 N125 C126 126.2(12) . . ?
N125 C145 H145 128.5 . . ?
O10 C145 N125 101.0(19) . . ?
O10 C145 H145 128.1 . . ?
N125 C124 H12A 109.5 . . ?
N125 C124 H12B 109.5 . . ?
N125 C124 H12C 109.4 . . ?
H12A C124 H12B 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
N125 C126 H126 116.0 . . ?
O146 C126 N125 128.0(16) . . ?
O146 C126 H126 116.0 . . ?
N125 C125 H12D 109.4 . . ?
N125 C125 H12E 109.5 . . ?
N125 C125 H12F 109.5 . . ?
H12D C125 H12E 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
N125 C147 H14A 109.5 . . ?
N125 C147 H14B 102.0 . . ?
N125 C147 H14C 116.6 . . ?
H14A C147 H14B 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
N125 C146 H14D 109.5 . . ?
N125 C146 H14E 109.5 . . ?
N125 C146 H14F 109.5 . . ?
H14D C146 H14E 109.5 . . ?
H14D C146 H14F 109.5 . . ?
H14E C146 H14F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C20 C23 C41 -178.6(6) . . . . ?
N2 C20 C25 C33 179.8(5) . . . . ?
N2 C28 C36 N1 1.0(7) . . . . ?
N3 C38 C43 C54 178.6(5) . . . . ?
C1 N1 C13 C2 98.7(6) . . . . ?
C1 N1 C36 C28 -0.8(7) . . . . ?
C1 N2 C20 C23 -139.1(6) . . . . ?
C1 N2 C20 C25 42.7(8) . . . . ?
C1 N2 C28 C36 -0.9(7) . . . . ?
N4 C27 C34 C31 179.2(5) . . . . ?
N5 C35 C45 C48 81.0(7) . . . . ?
N5 C35 C45 C52 -100.7(7) . . . . ?
N6 C42 C47 C55 177.1(6) . . . . ?
N6 C58 C59 N5 0.8(9) . . . . ?
C2 C11 C32 C19 -0.3(10) . . . . ?
C3 C6 C8 C10 0.4(7) . . . . ?
C3 C6 C8 C17 179.7(5) . . . . ?
C3 C7 C14 C10 0.2(9) . . . . ?
C4 N5 C35 C45 101.3(6) . . . . ?
C4 N5 C59 C58 -0.5(8) . . . . ?
C4 N6 C42 C37 51.1(9) . . . . ?
C4 N6 C42 C47 -128.5(6) . . . . ?
C4 N6 C58 C59 -0.8(9) . . . . ?
C5 C6 C8 C10 -179.0(5) . . . . ?
C5 C6 C8 C17 0.3(7) . . . . ?
C5 C9 C12 C17 0.3(8) . . . . ?
C6 C3 C7 C14 0.6(8) . . . . ?
C6 C3 C21 O2 179.3(5) . . . . ?
C6 C3 C21 N4 -1.2(7) . . . . ?
C6 C5 C9 C12 -1.6(8) . . . . ?
C6 C5 C18 O1 178.8(5) . . . . ?
C6 C5 C18 N4 -0.6(7) . . . . ?
C6 C8 C10 C14 0.4(8) . . . . ?
C6 C8 C10 C29 -179.2(5) . . . . ?
C6 C8 C17 C12 -1.5(7) . . . . ?
C6 C8 C17 C22 178.1(5) . . . . ?
C7 C3 C6 C5 178.5(5) . . . . ?
C7 C3 C6 C8 -0.9(7) . . . . ?
C7 C3 C21 O2 -0.7(8) . . . . ?
C7 C3 C21 N4 178.8(5) . . . . ?
C8 C10 C14 C7 -0.7(8) . . . . ?
C8 C10 C29 O4 -176.9(6) . . . . ?
C8 C10 C29 N3 5.0(7) . . . . ?
C8 C17 C22 O3 178.3(5) . . . . ?
C8 C17 C22 N3 -2.9(7) . . . . ?
C9 C5 C6 C3 -178.1(5) . . . . ?
C9 C5 C6 C8 1.3(7) . . . . ?
C9 C5 C18 O1 -0.7(8) . . . . ?
C9 C5 C18 N4 179.9(5) . . . . ?
C9 C12 C17 C8 1.2(8) . . . . ?
C9 C12 C17 C22 -178.4(5) . . . . ?
C10 C8 C17 C12 177.8(5) . . . . ?
C10 C8 C17 C22 -2.6(7) . . . . ?
C11 C2 C13 N1 80.7(6) . . . . ?
C11 C2 C26 C16 1.0(9) . . . . ?
C12 C17 C22 O3 -2.0(8) . . . . ?
C12 C17 C22 N3 176.7(5) . . . . ?
C13 N1 C1 Au01 2.1(7) . . . . ?
C13 N1 C1 N2 -179.8(5) . . . . ?
C13 N1 C36 C28 179.3(5) . . . . ?
C13 C2 C11 C32 176.3(6) . . . . ?
C13 C2 C26 C16 -175.8(5) . . . . ?
C14 C10 C29 O4 3.4(9) . . . . ?
C14 C10 C29 N3 -174.6(5) . . . . ?
C15 C19 C32 C11 -174.5(6) . . . . ?
C15 C27 C34 C31 -0.1(9) . . . . ?
C15 C30 C40 C31 0.0(10) . . . . ?
C15 C30 C40 C57 -179.4(6) . . . . ?
C16 C19 C32 C11 0.7(9) . . . . ?
C17 C8 C10 C14 -178.9(5) . . . . ?
C17 C8 C10 C29 1.5(7) . . . . ?
C18 N4 C21 O2 -177.3(5) . . . . ?
C18 N4 C21 C3 3.2(8) . . . . ?
C18 N4 C27 C15 -105.6(6) . . . . ?
C18 N4 C27 C34 75.1(6) . . . . ?
C18 C5 C6 C3 2.4(7) . . . . ?
C18 C5 C6 C8 -178.2(5) . . . . ?
C18 C5 C9 C12 177.9(5) . . . . ?
C19 C15 C27 N4 2.6(9) . . . . ?
C19 C15 C27 C34 -178.2(5) . . . . ?
C19 C15 C30 C40 178.3(6) . . . . ?
C19 C16 C26 C2 -0.6(9) . . . . ?
C20 N2 C1 Au01 -2.1(8) . . . . ?
C20 N2 C1 N1 179.8(5) . . . . ?
C20 N2 C28 C36 179.6(5) . . . . ?
C20 C23 C41 C50 -1.1(11) . . . . ?
C20 C25 C33 C50 -1.4(9) . . . . ?
C21 N4 C18 O1 178.3(5) . . . . ?
C21 N4 C18 C5 -2.3(8) . . . . ?
C21 N4 C27 C15 77.4(7) . . . . ?
C21 N4 C27 C34 -101.9(6) . . . . ?
C21 C3 C6 C5 -1.5(7) . . . . ?
C21 C3 C6 C8 179.1(5) . . . . ?
C21 C3 C7 C14 -179.4(5) . . . . ?
C22 N3 C29 O4 170.4(6) . . . . ?
C22 N3 C29 C10 -11.5(8) . . . . ?
C22 N3 C38 C24 83.2(7) . . . . ?
C22 N3 C38 C43 -93.8(6) . . . . ?
C23 C20 C25 C33 1.6(9) . . . . ?
C23 C41 C50 C33 1.3(12) . . . . ?
C24 C38 C43 C54 1.6(9) . . . . ?
C24 C39 C51 C54 1.3(11) . . . . ?
C24 C39 C51 C60 -179.1(7) . . . . ?
C25 C20 C23 C41 -0.4(10) . . . . ?
C25 C33 C50 C41 -0.1(11) . . . . ?
C26 C2 C11 C32 -0.6(9) . . . . ?
C26 C2 C13 N1 -102.5(6) . . . . ?
C26 C16 C19 C15 174.7(5) . . . . ?
C26 C16 C19 C32 -0.2(9) . . . . ?
C27 N4 C18 O1 1.6(8) . . . . ?
C27 N4 C18 C5 -179.0(4) . . . . ?
C27 N4 C21 O2 -0.6(8) . . . . ?
C27 N4 C21 C3 179.9(4) . . . . ?
C27 C15 C19 C16 48.8(9) . . . . ?
C27 C15 C19 C32 -136.3(6) . . . . ?
C27 C15 C30 C40 -0.4(9) . . . . ?
C28 N2 C1 Au01 178.5(4) . . . . ?
C28 N2 C1 N1 0.4(6) . . . . ?
C28 N2 C20 C23 40.3(8) . . . . ?
C28 N2 C20 C25 -137.9(6) . . . . ?
C29 N3 C22 O3 -170.8(5) . . . . ?
C29 N3 C22 C17 10.4(8) . . . . ?
C29 N3 C38 C24 -101.2(6) . . . . ?
C29 N3 C38 C43 81.7(6) . . . . ?
C29 C10 C14 C7 179.0(5) . . . . ?
C30 C15 C19 C16 -129.7(6) . . . . ?
C30 C15 C19 C32 45.1(8) . . . . ?
C30 C15 C27 N4 -178.8(5) . . . . ?
C30 C15 C27 C34 0.4(8) . . . . ?
C34 C31 C40 C30 0.4(9) . . . . ?
C34 C31 C40 C57 179.8(6) . . . . ?
C35 N5 C4 Au01 5.2(8) . . . . ?
C35 N5 C4 N6 -175.0(5) . . . . ?
C35 N5 C59 C58 174.6(6) . . . . ?
C35 C45 C48 C46 176.1(6) . . . . ?
C35 C45 C52 C44 -176.5(6) . . . . ?
C36 N1 C1 Au01 -177.8(4) . . . . ?
C36 N1 C1 N2 0.3(6) . . . . ?
C36 N1 C13 C2 -81.4(7) . . . . ?
C37 C42 C47 C55 -2.5(10) . . . . ?
C37 C53 C56 C55 -0.6(11) . . . . ?
C38 N3 C22 O3 4.3(8) . . . . ?
C38 N3 C22 C17 -174.5(4) . . . . ?
C38 N3 C29 O4 -4.6(8) . . . . ?
C38 N3 C29 C10 173.5(5) . . . . ?
C38 C24 C39 C51 -0.1(10) . . . . ?
C38 C24 C49 C44 48.5(10) . . . . ?
C38 C24 C49 C46 -137.5(7) . . . . ?
C38 C43 C54 C51 -0.4(9) . . . . ?
C39 C24 C38 N3 -178.2(5) . . . . ?
C39 C24 C38 C43 -1.3(9) . . . . ?
C39 C24 C49 C44 -130.5(7) . . . . ?
C39 C24 C49 C46 43.6(9) . . . . ?
C39 C51 C54 C43 -1.0(10) . . . . ?
C40 C31 C34 C27 -0.4(9) . . . . ?
C42 N6 C4 Au01 -3.2(8) . . . . ?
C42 N6 C4 N5 177.0(5) . . . . ?
C42 N6 C58 C59 -177.2(6) . . . . ?
C42 C37 C53 C56 -1.5(10) . . . . ?
C42 C47 C55 C56 0.3(11) . . . . ?
C47 C55 C56 C53 1.2(12) . . . . ?
C48 C45 C52 C44 1.8(9) . . . . ?
C48 C46 C49 C24 -172.5(6) . . . . ?
C48 C46 C49 C44 1.9(10) . . . . ?
C49 C24 C38 N3 2.8(9) . . . . ?
C49 C24 C38 C43 179.7(6) . . . . ?
C49 C24 C39 C51 178.9(6) . . . . ?
C49 C44 C52 C45 0.5(10) . . . . ?
C49 C46 C48 C45 0.3(11) . . . . ?
C52 C44 C49 C24 171.9(6) . . . . ?
C52 C44 C49 C46 -2.3(9) . . . . ?
C52 C45 C48 C46 -2.2(10) . . . . ?
C53 C37 C42 N6 -176.5(6) . . . . ?
C53 C37 C42 C47 3.1(9) . . . . ?
C58 N6 C4 Au01 -179.7(5) . . . . ?
C58 N6 C4 N5 0.4(7) . . . . ?
C58 N6 C42 C37 -133.0(7) . . . . ?
C58 N6 C42 C47 47.5(9) . . . . ?
C59 N5 C4 Au01 -179.8(5) . . . . ?
C59 N5 C4 N6 0.1(7) . . . . ?
C59 N5 C35 C45 -73.1(8) . . . . ?
C60 C51 C54 C43 179.4(7) . . . . ?
O7 C69 C72 C63 7.3(8) . . . . ?
O7 C69 C72 C71 -172.4(5) . . . . ?
N7 C100 C110 N12 -0.4(7) . . . . ?
N8 C69 C72 C63 -171.1(5) . . . . ?
N8 C69 C72 C71 9.2(7) . . . . ?
N8 C88 C102 C103 -177.7(5) . . . . ?
N11 C85 C104 N9 0.1(7) . . . . ?
N11 C95 C113 C117 179.8(6) . . . . ?
N12 C105 C111 C120 -177.9(6) . . . . ?
N12 C105 C112 C119 176.6(6) . . . . ?
C61 C63 C72 C69 179.2(5) . . . . ?
C61 C63 C72 C71 -1.0(8) . . . . ?
C61 C66 C67 C70 178.0(5) . . . . ?
C61 C66 C67 C71 -2.8(7) . . . . ?
C61 C66 C80 O6 0.7(8) . . . . ?
C61 C66 C80 N14 179.9(5) . . . . ?
C62 N7 C91 C86 -105.3(6) . . . . ?
C62 N7 C100 C110 0.5(7) . . . . ?
C62 N12 C105 C111 132.8(6) . . . . ?
C62 N12 C105 C112 -47.3(8) . . . . ?
C62 N12 C110 C100 0.3(7) . . . . ?
C63 C61 C66 C67 -0.2(8) . . . . ?
C63 C61 C66 C80 -178.5(5) . . . . ?
C64 C70 C87 O5 6.3(8) . . . . ?
C64 C70 C87 N14 -171.4(5) . . . . ?
C64 C73 C83 C71 0.1(8) . . . . ?
C64 C73 C83 C101 -177.9(5) . . . . ?
C65 C68 C79 N9 15.9(8) . . . . ?
C65 C68 C97 C107 -1.0(9) . . . . ?
C66 C61 C63 C72 2.2(8) . . . . ?
C66 C67 C70 C64 178.7(5) . . . . ?
C66 C67 C70 C87 -1.7(7) . . . . ?
C66 C67 C71 C72 4.0(7) . . . . ?
C66 C67 C71 C83 -175.7(5) . . . . ?
C67 C66 C80 O6 -177.6(5) . . . . ?
C67 C66 C80 N14 1.6(7) . . . . ?
C67 C70 C87 O5 -173.2(5) . . . . ?
C67 C70 C87 N14 9.1(7) . . . . ?
C67 C71 C72 C63 -2.1(7) . . . . ?
C67 C71 C72 C69 177.7(4) . . . . ?
C67 C71 C83 C73 -3.3(7) . . . . ?
C67 C71 C83 C101 174.8(5) . . . . ?
C68 C65 C76 C74 -0.5(8) . . . . ?
C68 C97 C107 C74 0.0(10) . . . . ?
C69 N8 C88 C75 -96.4(6) . . . . ?
C69 N8 C88 C102 82.0(6) . . . . ?
C69 N8 C101 O8 -179.0(5) . . . . ?
C69 N8 C101 C83 1.2(7) . . . . ?
C70 C64 C73 C83 3.0(9) . . . . ?
C70 C67 C71 C72 -176.9(5) . . . . ?
C70 C67 C71 C83 3.4(7) . . . . ?
C71 C67 C70 C64 -0.4(8) . . . . ?
C71 C67 C70 C87 179.1(5) . . . . ?
C71 C83 C101 O8 -174.1(5) . . . . ?
C71 C83 C101 N8 5.7(7) . . . . ?
C72 C71 C83 C73 177.1(5) . . . . ?
C72 C71 C83 C101 -4.9(7) . . . . ?
C73 C64 C70 C67 -2.8(8) . . . . ?
C73 C64 C70 C87 177.7(5) . . . . ?
C73 C83 C101 O8 4.0(9) . . . . ?
C73 C83 C101 N8 -176.3(5) . . . . ?
C74 C93 C99 N14 -1.6(8) . . . . ?
C74 C93 C99 C92 173.6(5) . . . . ?
C75 C77 C96 C82 175.3(5) . . . . ?
C75 C77 C115 C114 -175.2(6) . . . . ?
C75 C81 C94 C103 1.4(9) . . . . ?
C75 C81 C94 C109 -174.9(6) . . . . ?
C75 C88 C102 C103 0.6(8) . . . . ?
C76 C65 C68 C79 -179.5(5) . . . . ?
C76 C65 C68 C97 1.3(9) . . . . ?
C76 C74 C93 C90 -133.8(6) . . . . ?
C76 C74 C93 C99 51.4(8) . . . . ?
C76 C74 C107 C97 0.8(9) . . . . ?
C77 C75 C81 C94 180.0(5) . . . . ?
C77 C75 C88 N8 -2.6(8) . . . . ?
C77 C75 C88 C102 179.1(5) . . . . ?
C78 N9 C79 C68 -96.2(6) . . . . ?
C78 N9 C104 C85 0.1(7) . . . . ?
C78 N11 C85 C104 -0.3(7) . . . . ?
C78 N11 C95 C84 -43.1(8) . . . . ?
C78 N11 C95 C113 137.8(6) . . . . ?
C79 N9 C78 Au02 -13.8(8) . . . . ?
C79 N9 C78 N11 172.5(5) . . . . ?
C79 N9 C104 C85 -172.9(5) . . . . ?
C79 C68 C97 C107 179.7(6) . . . . ?
C80 N14 C87 O5 170.5(5) . . . . ?
C80 N14 C87 C70 -11.7(7) . . . . ?
C80 N14 C99 C92 -76.6(6) . . . . ?
C80 N14 C99 C93 98.8(6) . . . . ?
C80 C66 C67 C70 -3.7(7) . . . . ?
C80 C66 C67 C71 175.4(4) . . . . ?
C81 C75 C77 C96 -125.3(6) . . . . ?
C81 C75 C77 C115 50.5(8) . . . . ?
C81 C75 C88 N8 176.7(5) . . . . ?
C81 C75 C88 C102 -1.7(8) . . . . ?
C81 C94 C103 C102 -2.4(9) . . . . ?
C82 C86 C91 N7 15.8(8) . . . . ?
C82 C86 C114 C115 -0.2(10) . . . . ?
C83 C71 C72 C63 177.6(5) . . . . ?
C83 C71 C72 C69 -2.7(7) . . . . ?
C84 C95 C113 C117 0.7(10) . . . . ?
C84 C106 C116 C117 0.7(11) . . . . ?
C85 N11 C78 Au02 -172.7(4) . . . . ?
C85 N11 C78 N9 0.3(6) . . . . ?
C85 N11 C95 C84 142.7(6) . . . . ?
C85 N11 C95 C113 -36.4(8) . . . . ?
C86 C82 C96 C77 -0.1(9) . . . . ?
C86 C114 C115 C77 -0.4(10) . . . . ?
C87 N14 C80 O6 -174.3(5) . . . . ?
C87 N14 C80 C66 6.5(7) . . . . ?
C87 N14 C99 C92 94.6(6) . . . . ?
C87 N14 C99 C93 -89.9(6) . . . . ?
C88 N8 C69 O7 -4.5(7) . . . . ?
C88 N8 C69 C72 173.9(4) . . . . ?
C88 N8 C101 O8 -1.5(8) . . . . ?
C88 N8 C101 C83 178.7(4) . . . . ?
C88 C75 C77 C96 54.0(8) . . . . ?
C88 C75 C77 C115 -130.3(6) . . . . ?
C88 C75 C81 C94 0.6(9) . . . . ?
C88 C102 C103 C94 1.5(9) . . . . ?
C89 C92 C99 N14 176.1(5) . . . . ?
C89 C92 C99 C93 0.6(8) . . . . ?
C90 C93 C99 N14 -176.4(5) . . . . ?
C90 C93 C99 C92 -1.2(8) . . . . ?
C91 N7 C62 Au02 -9.6(8) . . . . ?
C91 N7 C62 N12 173.8(5) . . . . ?
C91 N7 C100 C110 -173.7(5) . . . . ?
C91 C86 C114 C115 -179.6(6) . . . . ?
C92 C89 C98 C90 0.4(9) . . . . ?
C92 C89 C98 C108 -177.4(6) . . . . ?
C93 C74 C76 C65 178.1(5) . . . . ?
C93 C74 C107 C97 -177.9(6) . . . . ?
C93 C90 C98 C89 -1.1(9) . . . . ?
C93 C90 C98 C108 176.7(6) . . . . ?
C95 N11 C78 Au02 12.5(8) . . . . ?
C95 N11 C78 N9 -174.5(5) . . . . ?
C95 N11 C85 C104 174.8(5) . . . . ?
C95 C84 C106 C116 0.6(9) . . . . ?
C95 C113 C117 C116 0.7(11) . . . . ?
C96 C77 C115 C114 0.8(9) . . . . ?
C96 C82 C86 C91 179.8(5) . . . . ?
C96 C82 C86 C114 0.4(9) . . . . ?
C97 C68 C79 N9 -164.9(5) . . . . ?
C98 C89 C92 C99 -0.2(9) . . . . ?
C98 C90 C93 C74 -173.8(5) . . . . ?
C98 C90 C93 C99 1.4(8) . . . . ?
C99 N14 C80 O6 -3.7(7) . . . . ?
C99 N14 C80 C66 177.1(4) . . . . ?
C99 N14 C87 O5 0.0(7) . . . . ?
C99 N14 C87 C70 177.8(4) . . . . ?
C100 N7 C62 Au02 176.3(4) . . . . ?
C100 N7 C62 N12 -0.3(6) . . . . ?
C100 N7 C91 C86 68.1(7) . . . . ?
C101 N8 C69 O7 173.0(5) . . . . ?
C101 N8 C69 C72 -8.6(7) . . . . ?
C101 N8 C88 C75 85.9(6) . . . . ?
C101 N8 C88 C102 -95.7(6) . . . . ?
C104 N9 C78 Au02 173.4(4) . . . . ?
C104 N9 C78 N11 -0.3(6) . . . . ?
C104 N9 C79 C68 75.8(7) . . . . ?
C105 N12 C62 Au02 7.6(8) . . . . ?
C105 N12 C62 N7 -175.9(5) . . . . ?
C105 N12 C110 C100 176.2(5) . . . . ?
C105 C111 C120 C118 1.0(12) . . . . ?
C105 C112 C119 C118 1.7(11) . . . . ?
C106 C84 C95 N11 179.5(5) . . . . ?
C106 C84 C95 C113 -1.4(9) . . . . ?
C106 C116 C117 C113 -1.4(12) . . . . ?
C107 C74 C76 C65 -0.5(8) . . . . ?
C107 C74 C93 C90 44.8(7) . . . . ?
C107 C74 C93 C99 -129.9(6) . . . . ?
C109 C94 C103 C102 173.9(6) . . . . ?
C110 N12 C62 Au02 -176.5(4) . . . . ?
C110 N12 C62 N7 0.0(6) . . . . ?
C110 N12 C105 C111 -42.6(8) . . . . ?
C110 N12 C105 C112 137.4(6) . . . . ?
C111 C105 C112 C119 -3.4(10) . . . . ?
C112 C105 C111 C120 2.1(10) . . . . ?
C114 C86 C91 N7 -164.8(5) . . . . ?
C115 C77 C96 C82 -0.5(9) . . . . ?
C119 C118 C120 C111 -2.8(13) . . . . ?
C120 C118 C119 C112 1.4(13) . . . . ?
O9 C121 N13 C122 3.6(17) . . . . ?
O9 C121 N13 C123 -168.4(13) . . . . ?
C128 N15 C127 O11 175.9(9) . . . . ?
C129 N15 C127 O11 -5.2(16) . . . . ?
C131 N16 C130 O12 -4.1(15) . . . . ?
C132 N16 C130 O12 -177.7(10) . . . . ?
C133 N17 C135 O13 -4.3(15) . . . . ?
C134 N17 C135 O13 -178.3(9) . . . . ?
C137 N18 C136 O14 -177.1(11) . . . . ?
C138 N18 C136 O14 -0.6(17) . . . . ?
C140 N19 C139 O15 176.6(8) . . . . ?
C141 N19 C139 O15 3.5(13) . . . . ?
C142 N20 C143 O16 -176.4(11) . . . . ?
C144 N20 C143 O16 0.1(18) . . . . ?
C124 N125 C145 O10 -179(3) . . . . ?
C125 N125 C145 O10 -14(5) . . . . ?
C147 N125 C126 O146 -3(3) . . . . ?
C146 N125 C126 O146 -179.6(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
